Iron in PDB 8bj7: Desulfovibrio Desulfuricans Fefe Hydrogenase C178A Mutant in Hinact- Like State
Enzymatic activity of Desulfovibrio Desulfuricans Fefe Hydrogenase C178A Mutant in Hinact- Like State
All present enzymatic activity of Desulfovibrio Desulfuricans Fefe Hydrogenase C178A Mutant in Hinact- Like State:
1.12.7.2;
Protein crystallography data
The structure of Desulfovibrio Desulfuricans Fefe Hydrogenase C178A Mutant in Hinact- Like State, PDB code: 8bj7
was solved by
K.Bikbaev,
I.Span,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
|
Resolution Low / High (Å)
|
44.53 /
1.04
|
|
Space group
|
P 21 21 21
|
|
Cell size a, b, c (Å), α, β, γ (°)
|
49.328,
87.281,
88.977,
90,
90,
90
|
|
R / Rfree (%)
|
15.8 /
16.7
|
Iron Binding Sites:
Pages:
>>> Page 1 <<<
Page 2, Binding sites: 11 -
14;
Binding sites:
The binding sites of Iron atom in the Desulfovibrio Desulfuricans Fefe Hydrogenase C178A Mutant in Hinact- Like State
(pdb code 8bj7). This binding sites where shown within
5.0 Angstroms radius around Iron atom.
In total 14 binding sites of Iron where determined in the
Desulfovibrio Desulfuricans Fefe Hydrogenase C178A Mutant in Hinact- Like State, PDB code: 8bj7:
Jump to Iron binding site number:
1;
2;
3;
4;
5;
6;
7;
8;
9;
10;
Iron binding site 1 out
of 14 in 8bj7
Go back to
Iron Binding Sites List in 8bj7
Iron binding site 1 out
of 14 in the Desulfovibrio Desulfuricans Fefe Hydrogenase C178A Mutant in Hinact- Like State
 Mono view
 Stereo pair view
|
|
A full contact list of Iron with other atoms in the Fe binding
site number 1 of Desulfovibrio Desulfuricans Fefe Hydrogenase C178A Mutant in Hinact- Like State within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Fe401
b:7.7
occ:1.00
|
FE1
|
A:SF4401
|
0.0
|
7.7
|
1.0
|
|
S2
|
A:SF4401
|
2.2
|
8.0
|
1.0
|
|
S3
|
A:SF4401
|
2.3
|
7.7
|
1.0
|
|
SG
|
A:CYS382
|
2.3
|
7.7
|
1.0
|
|
S4
|
A:SF4401
|
2.3
|
8.0
|
1.0
|
|
FE4
|
A:SF4401
|
2.7
|
8.0
|
1.0
|
|
FE3
|
A:SF4401
|
2.8
|
8.2
|
1.0
|
|
FE2
|
A:SF4401
|
2.8
|
7.7
|
1.0
|
|
HA
|
A:CYS382
|
2.8
|
7.8
|
1.0
|
|
HG
|
A:CYS382
|
3.2
|
7.6
|
0.0
|
|
H3
|
A:VHR404
|
3.3
|
8.6
|
1.0
|
|
CB
|
A:CYS382
|
3.3
|
8.0
|
1.0
|
|
CA
|
A:CYS382
|
3.4
|
7.8
|
1.0
|
|
HB3
|
A:CYS382
|
3.6
|
7.9
|
1.0
|
|
C3
|
A:VHR404
|
3.7
|
7.5
|
1.0
|
|
O3
|
A:VHR404
|
3.9
|
8.2
|
1.0
|
|
N
|
A:CYS382
|
3.9
|
7.7
|
1.0
|
|
S1
|
A:SF4401
|
4.0
|
8.0
|
1.0
|
|
FE1
|
A:VHR404
|
4.1
|
7.5
|
1.0
|
|
H
|
A:CYS382
|
4.1
|
7.7
|
1.0
|
|
HB2
|
A:CYS234
|
4.1
|
8.1
|
1.0
|
|
HG
|
A:CYS234
|
4.2
|
8.3
|
0.0
|
|
HB2
|
A:CYS382
|
4.2
|
7.9
|
1.0
|
|
C2
|
A:VHR404
|
4.2
|
8.6
|
1.0
|
|
S2
|
A:VHR404
|
4.3
|
7.5
|
1.0
|
|
HS2
|
A:VHR404
|
4.4
|
7.8
|
1.0
|
|
HG2
|
A:PRO233
|
4.4
|
8.0
|
1.0
|
|
HB2
|
A:CYS378
|
4.5
|
8.2
|
1.0
|
|
H1
|
A:VHR404
|
4.5
|
8.5
|
1.0
|
|
HG
|
A:CYS378
|
4.5
|
8.4
|
0.0
|
|
C
|
A:GLY381
|
4.6
|
7.6
|
1.0
|
|
SG
|
A:CYS234
|
4.7
|
8.4
|
1.0
|
|
HB2
|
A:CYS179
|
4.8
|
7.8
|
1.0
|
|
C
|
A:CYS382
|
4.8
|
7.4
|
1.0
|
|
H4
|
A:VHR404
|
4.8
|
8.6
|
1.0
|
|
SD
|
A:MET376
|
4.8
|
11.7
|
1.0
|
|
HA
|
A:CYS179
|
4.8
|
7.7
|
1.0
|
|
HA3
|
A:GLY385
|
4.8
|
8.2
|
1.0
|
|
SG
|
A:CYS179
|
4.8
|
7.8
|
1.0
|
|
H
|
A:CYS378
|
4.8
|
8.2
|
1.0
|
|
HD2
|
A:PRO180
|
4.8
|
8.4
|
1.0
|
|
SG
|
A:CYS378
|
4.9
|
8.6
|
1.0
|
|
CB
|
A:CYS234
|
4.9
|
7.9
|
1.0
|
|
HB3
|
A:MET376
|
4.9
|
9.2
|
1.0
|
|
HA2
|
A:GLY381
|
5.0
|
8.2
|
1.0
|
|
Iron binding site 2 out
of 14 in 8bj7
Go back to
Iron Binding Sites List in 8bj7
Iron binding site 2 out
of 14 in the Desulfovibrio Desulfuricans Fefe Hydrogenase C178A Mutant in Hinact- Like State
 Mono view
 Stereo pair view
|
|
A full contact list of Iron with other atoms in the Fe binding
site number 2 of Desulfovibrio Desulfuricans Fefe Hydrogenase C178A Mutant in Hinact- Like State within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Fe401
b:7.7
occ:1.00
|
FE2
|
A:SF4401
|
0.0
|
7.7
|
1.0
|
|
S1
|
A:SF4401
|
2.3
|
8.0
|
1.0
|
|
SG
|
A:CYS179
|
2.3
|
7.8
|
1.0
|
|
S3
|
A:SF4401
|
2.3
|
7.7
|
1.0
|
|
S4
|
A:SF4401
|
2.3
|
8.0
|
1.0
|
|
FE4
|
A:SF4401
|
2.6
|
8.0
|
1.0
|
|
FE3
|
A:SF4401
|
2.7
|
8.2
|
1.0
|
|
FE1
|
A:SF4401
|
2.8
|
7.7
|
1.0
|
|
HG
|
A:CYS179
|
2.8
|
7.6
|
0.0
|
|
H
|
A:ALA377
|
3.1
|
7.7
|
1.0
|
|
HB2
|
A:CYS179
|
3.3
|
7.8
|
1.0
|
|
CB
|
A:CYS179
|
3.4
|
7.8
|
1.0
|
|
HB3
|
A:ALA377
|
3.4
|
8.2
|
1.0
|
|
HA
|
A:CYS179
|
3.5
|
7.7
|
1.0
|
|
HD2
|
A:PRO180
|
3.6
|
8.4
|
1.0
|
|
H
|
A:GLY181
|
3.6
|
7.6
|
1.0
|
|
CA
|
A:CYS179
|
3.9
|
7.7
|
1.0
|
|
S2
|
A:SF4401
|
3.9
|
8.0
|
1.0
|
|
H3
|
A:VHR404
|
3.9
|
8.6
|
1.0
|
|
N
|
A:ALA377
|
4.0
|
7.7
|
1.0
|
|
H
|
A:CYS378
|
4.0
|
8.2
|
1.0
|
|
HA
|
A:MET376
|
4.2
|
8.6
|
1.0
|
|
HB3
|
A:CYS179
|
4.2
|
7.8
|
1.0
|
|
CB
|
A:ALA377
|
4.2
|
8.5
|
1.0
|
|
HG
|
A:CYS234
|
4.2
|
8.3
|
0.0
|
|
HB2
|
A:ALA377
|
4.3
|
8.2
|
1.0
|
|
C
|
A:CYS179
|
4.4
|
7.5
|
1.0
|
|
HA3
|
A:GLY181
|
4.4
|
7.5
|
1.0
|
|
H
|
A:TRP182
|
4.4
|
7.5
|
1.0
|
|
CD
|
A:PRO180
|
4.4
|
8.5
|
1.0
|
|
N
|
A:GLY181
|
4.4
|
7.3
|
1.0
|
|
N
|
A:PRO180
|
4.5
|
7.5
|
1.0
|
|
CA
|
A:ALA377
|
4.6
|
7.6
|
1.0
|
|
SG
|
A:CYS378
|
4.7
|
8.6
|
1.0
|
|
H4
|
A:VHR404
|
4.7
|
8.6
|
1.0
|
|
N
|
A:CYS378
|
4.7
|
8.3
|
1.0
|
|
SG
|
A:CYS382
|
4.8
|
7.7
|
1.0
|
|
SG
|
A:CYS234
|
4.8
|
8.4
|
1.0
|
|
HB3
|
A:MET376
|
4.8
|
9.2
|
1.0
|
|
C2
|
A:VHR404
|
4.8
|
8.6
|
1.0
|
|
HG2
|
A:PRO180
|
4.9
|
8.9
|
1.0
|
|
C
|
A:MET376
|
4.9
|
7.7
|
1.0
|
|
CA
|
A:MET376
|
4.9
|
8.8
|
1.0
|
|
HB3
|
A:ALA236
|
4.9
|
8.1
|
1.0
|
|
CA
|
A:GLY181
|
5.0
|
7.9
|
1.0
|
|
HG
|
A:CYS378
|
5.0
|
8.4
|
0.0
|
|
Iron binding site 3 out
of 14 in 8bj7
Go back to
Iron Binding Sites List in 8bj7
Iron binding site 3 out
of 14 in the Desulfovibrio Desulfuricans Fefe Hydrogenase C178A Mutant in Hinact- Like State
 Mono view
 Stereo pair view
|
|
A full contact list of Iron with other atoms in the Fe binding
site number 3 of Desulfovibrio Desulfuricans Fefe Hydrogenase C178A Mutant in Hinact- Like State within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Fe401
b:8.2
occ:1.00
|
FE3
|
A:SF4401
|
0.0
|
8.2
|
1.0
|
|
S4
|
A:SF4401
|
2.3
|
8.0
|
1.0
|
|
SG
|
A:CYS378
|
2.3
|
8.6
|
1.0
|
|
HG
|
A:CYS378
|
2.3
|
8.4
|
0.0
|
|
S2
|
A:SF4401
|
2.3
|
8.0
|
1.0
|
|
S1
|
A:SF4401
|
2.3
|
8.0
|
1.0
|
|
FE4
|
A:SF4401
|
2.6
|
8.0
|
1.0
|
|
FE2
|
A:SF4401
|
2.7
|
7.7
|
1.0
|
|
FE1
|
A:SF4401
|
2.8
|
7.7
|
1.0
|
|
HB2
|
A:CYS378
|
2.9
|
8.2
|
1.0
|
|
CB
|
A:CYS378
|
3.2
|
8.1
|
1.0
|
|
H
|
A:CYS378
|
3.3
|
8.2
|
1.0
|
|
HA2
|
A:GLY385
|
3.6
|
8.2
|
1.0
|
|
N
|
A:CYS378
|
3.7
|
8.3
|
1.0
|
|
HB3
|
A:ALA377
|
3.8
|
8.2
|
1.0
|
|
HA
|
A:CYS382
|
3.8
|
7.8
|
1.0
|
|
S3
|
A:SF4401
|
3.9
|
7.7
|
1.0
|
|
HB3
|
A:CYS378
|
3.9
|
8.2
|
1.0
|
|
CA
|
A:CYS378
|
4.1
|
8.2
|
1.0
|
|
HA3
|
A:GLY385
|
4.1
|
8.2
|
1.0
|
|
O
|
A:HOH536
|
4.2
|
9.4
|
1.0
|
|
H
|
A:GLY386
|
4.3
|
8.3
|
1.0
|
|
H
|
A:ALA377
|
4.3
|
7.7
|
1.0
|
|
CA
|
A:GLY385
|
4.4
|
8.0
|
1.0
|
|
SG
|
A:CYS234
|
4.5
|
8.4
|
1.0
|
|
HG
|
A:CYS234
|
4.5
|
8.3
|
0.0
|
|
HA
|
A:CYS378
|
4.6
|
8.2
|
1.0
|
|
C
|
A:ALA377
|
4.6
|
7.8
|
1.0
|
|
HB2
|
A:CYS69
|
4.6
|
8.8
|
1.0
|
|
HB2
|
A:CYS234
|
4.7
|
8.1
|
1.0
|
|
CB
|
A:ALA377
|
4.7
|
8.5
|
1.0
|
|
SG
|
A:CYS179
|
4.7
|
7.8
|
1.0
|
|
N
|
A:ALA377
|
4.7
|
7.7
|
1.0
|
|
HE21
|
A:GLN71
|
4.8
|
9.9
|
0.0
|
|
CA
|
A:CYS382
|
4.8
|
7.8
|
1.0
|
|
HA
|
A:CYS69
|
4.8
|
8.5
|
1.0
|
|
HG
|
A:CYS179
|
4.9
|
7.6
|
0.0
|
|
CA
|
A:ALA377
|
4.9
|
7.6
|
1.0
|
|
SG
|
A:CYS382
|
4.9
|
7.7
|
1.0
|
|
Iron binding site 4 out
of 14 in 8bj7
Go back to
Iron Binding Sites List in 8bj7
Iron binding site 4 out
of 14 in the Desulfovibrio Desulfuricans Fefe Hydrogenase C178A Mutant in Hinact- Like State
 Mono view
 Stereo pair view
|
|
A full contact list of Iron with other atoms in the Fe binding
site number 4 of Desulfovibrio Desulfuricans Fefe Hydrogenase C178A Mutant in Hinact- Like State within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Fe401
b:8.0
occ:1.00
|
FE4
|
A:SF4401
|
0.0
|
8.0
|
1.0
|
|
HG
|
A:CYS234
|
1.9
|
8.3
|
0.0
|
|
S3
|
A:SF4401
|
2.2
|
7.7
|
1.0
|
|
SG
|
A:CYS234
|
2.3
|
8.4
|
1.0
|
|
S1
|
A:SF4401
|
2.3
|
8.0
|
1.0
|
|
S2
|
A:SF4401
|
2.3
|
8.0
|
1.0
|
|
FE3
|
A:SF4401
|
2.6
|
8.2
|
1.0
|
|
FE2
|
A:SF4401
|
2.6
|
7.7
|
1.0
|
|
FE1
|
A:SF4401
|
2.7
|
7.7
|
1.0
|
|
HB2
|
A:CYS234
|
3.0
|
8.1
|
1.0
|
|
CB
|
A:CYS234
|
3.2
|
7.9
|
1.0
|
|
HD2
|
A:PRO180
|
3.7
|
8.4
|
1.0
|
|
HB3
|
A:ALA236
|
3.7
|
8.1
|
1.0
|
|
S4
|
A:SF4401
|
3.8
|
8.0
|
1.0
|
|
HB3
|
A:CYS234
|
3.8
|
8.1
|
1.0
|
|
O
|
A:HOH536
|
3.9
|
9.4
|
1.0
|
|
HG2
|
A:LYS237
|
4.0
|
7.6
|
1.0
|
|
O3
|
A:VHR404
|
4.0
|
8.2
|
1.0
|
|
HA
|
A:CYS234
|
4.1
|
8.2
|
1.0
|
|
HG2
|
A:PRO180
|
4.2
|
8.9
|
1.0
|
|
HE2
|
A:LYS237
|
4.2
|
7.9
|
1.0
|
|
CA
|
A:CYS234
|
4.3
|
8.1
|
1.0
|
|
HG
|
A:CYS378
|
4.3
|
8.4
|
0.0
|
|
H
|
A:GLY181
|
4.4
|
7.6
|
1.0
|
|
C3
|
A:VHR404
|
4.5
|
7.5
|
1.0
|
|
H
|
A:ALA236
|
4.5
|
8.0
|
1.0
|
|
CD
|
A:PRO180
|
4.5
|
8.5
|
1.0
|
|
SG
|
A:CYS378
|
4.6
|
8.6
|
1.0
|
|
H
|
A:LYS237
|
4.6
|
7.7
|
1.0
|
|
CB
|
A:ALA236
|
4.7
|
8.2
|
1.0
|
|
SG
|
A:CYS382
|
4.7
|
7.7
|
1.0
|
|
SG
|
A:CYS179
|
4.7
|
7.8
|
1.0
|
|
HA
|
A:CYS179
|
4.8
|
7.7
|
1.0
|
|
HS2
|
A:VHR404
|
4.8
|
7.8
|
1.0
|
|
HG2
|
A:PRO233
|
4.8
|
8.0
|
1.0
|
|
HA
|
A:CYS382
|
4.8
|
7.8
|
1.0
|
|
CG
|
A:PRO180
|
4.8
|
9.2
|
1.0
|
|
CG
|
A:LYS237
|
4.8
|
7.6
|
1.0
|
|
HG3
|
A:LYS237
|
4.9
|
7.6
|
1.0
|
|
HA3
|
A:GLY385
|
4.9
|
8.2
|
1.0
|
|
H
|
A:GLY386
|
4.9
|
8.3
|
1.0
|
|
H3
|
A:VHR404
|
5.0
|
8.6
|
1.0
|
|
HB2
|
A:ALA236
|
5.0
|
8.1
|
1.0
|
|
Iron binding site 5 out
of 14 in 8bj7
Go back to
Iron Binding Sites List in 8bj7
Iron binding site 5 out
of 14 in the Desulfovibrio Desulfuricans Fefe Hydrogenase C178A Mutant in Hinact- Like State
 Mono view
 Stereo pair view
|
|
A full contact list of Iron with other atoms in the Fe binding
site number 5 of Desulfovibrio Desulfuricans Fefe Hydrogenase C178A Mutant in Hinact- Like State within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Fe402
b:8.4
occ:1.00
|
FE1
|
A:SF4402
|
0.0
|
8.4
|
1.0
|
|
S3
|
A:SF4402
|
2.3
|
8.7
|
1.0
|
|
S2
|
A:SF4402
|
2.3
|
8.4
|
1.0
|
|
SG
|
A:CYS69
|
2.3
|
8.8
|
1.0
|
|
S4
|
A:SF4402
|
2.3
|
8.5
|
1.0
|
|
FE2
|
A:SF4402
|
2.7
|
8.4
|
1.0
|
|
FE3
|
A:SF4402
|
2.8
|
8.3
|
1.0
|
|
FE4
|
A:SF4402
|
2.8
|
8.3
|
1.0
|
|
H
|
A:CYS69
|
2.9
|
8.4
|
1.0
|
|
HG
|
A:CYS69
|
3.1
|
8.7
|
0.0
|
|
H
|
A:GLY70
|
3.2
|
8.4
|
1.0
|
|
HD2
|
A:PRO46
|
3.5
|
9.3
|
1.0
|
|
H
|
A:GLN71
|
3.6
|
8.1
|
1.0
|
|
CB
|
A:CYS69
|
3.6
|
8.9
|
1.0
|
|
N
|
A:CYS69
|
3.6
|
8.5
|
1.0
|
|
HB3
|
A:CYS69
|
3.8
|
8.8
|
1.0
|
|
N
|
A:GLY70
|
3.9
|
8.3
|
1.0
|
|
S1
|
A:SF4402
|
3.9
|
8.6
|
1.0
|
|
CA
|
A:CYS69
|
4.0
|
8.5
|
1.0
|
|
HG13
|
A:ILE67
|
4.0
|
8.8
|
1.0
|
|
H
|
A:ASN68
|
4.0
|
8.1
|
1.0
|
|
H
|
A:CYS72
|
4.1
|
8.4
|
1.0
|
|
HG12
|
A:ILE67
|
4.1
|
8.8
|
1.0
|
|
HD3
|
A:PRO46
|
4.1
|
9.3
|
1.0
|
|
H
|
A:ILE67
|
4.1
|
8.1
|
1.0
|
|
CD
|
A:PRO46
|
4.2
|
9.2
|
1.0
|
|
HA
|
A:CYS45
|
4.2
|
9.1
|
1.0
|
|
C
|
A:CYS69
|
4.3
|
8.4
|
1.0
|
|
N
|
A:GLN71
|
4.4
|
8.0
|
1.0
|
|
HB2
|
A:CYS69
|
4.4
|
8.8
|
1.0
|
|
N
|
A:ASN68
|
4.4
|
8.0
|
1.0
|
|
HB2
|
A:GLN71
|
4.4
|
9.0
|
1.0
|
|
CG1
|
A:ILE67
|
4.5
|
8.8
|
1.0
|
|
C
|
A:ASN68
|
4.6
|
8.0
|
1.0
|
|
SG
|
A:CYS72
|
4.6
|
9.4
|
1.0
|
|
SG
|
A:CYS66
|
4.7
|
8.6
|
1.0
|
|
HG3
|
A:PRO46
|
4.7
|
9.9
|
1.0
|
|
HA2
|
A:GLY70
|
4.8
|
8.4
|
1.0
|
|
CA
|
A:GLY70
|
4.8
|
8.7
|
1.0
|
|
O
|
A:HOH643
|
4.8
|
11.2
|
1.0
|
|
HA
|
A:ASN68
|
4.8
|
8.4
|
1.0
|
|
SG
|
A:CYS45
|
4.8
|
8.9
|
1.0
|
|
N
|
A:ILE67
|
4.9
|
8.2
|
1.0
|
|
HG
|
A:CYS72
|
4.9
|
9.2
|
0.0
|
|
CA
|
A:ASN68
|
4.9
|
8.4
|
1.0
|
|
CG
|
A:PRO46
|
4.9
|
10.1
|
1.0
|
|
HA
|
A:CYS69
|
5.0
|
8.5
|
1.0
|
|
N
|
A:CYS72
|
5.0
|
8.4
|
1.0
|
|
HG2
|
A:PRO46
|
5.0
|
9.9
|
1.0
|
|
Iron binding site 6 out
of 14 in 8bj7
Go back to
Iron Binding Sites List in 8bj7
Iron binding site 6 out
of 14 in the Desulfovibrio Desulfuricans Fefe Hydrogenase C178A Mutant in Hinact- Like State
 Mono view
 Stereo pair view
|
|
A full contact list of Iron with other atoms in the Fe binding
site number 6 of Desulfovibrio Desulfuricans Fefe Hydrogenase C178A Mutant in Hinact- Like State within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Fe402
b:8.4
occ:1.00
|
FE2
|
A:SF4402
|
0.0
|
8.4
|
1.0
|
|
HG
|
A:CYS72
|
2.2
|
9.2
|
0.0
|
|
S3
|
A:SF4402
|
2.3
|
8.7
|
1.0
|
|
S1
|
A:SF4402
|
2.3
|
8.6
|
1.0
|
|
S4
|
A:SF4402
|
2.3
|
8.5
|
1.0
|
|
SG
|
A:CYS72
|
2.3
|
9.4
|
1.0
|
|
FE3
|
A:SF4402
|
2.7
|
8.3
|
1.0
|
|
FE4
|
A:SF4402
|
2.7
|
8.3
|
1.0
|
|
FE1
|
A:SF4402
|
2.7
|
8.4
|
1.0
|
|
HB3
|
A:CYS72
|
3.1
|
9.1
|
1.0
|
|
H
|
A:CYS72
|
3.3
|
8.4
|
1.0
|
|
CB
|
A:CYS72
|
3.3
|
9.1
|
1.0
|
|
HD13
|
A:ILE50
|
3.3
|
10.6
|
1.0
|
|
HG13
|
A:VAL28
|
3.7
|
15.2
|
1.0
|
|
S2
|
A:SF4402
|
3.9
|
8.4
|
1.0
|
|
HB2
|
A:CYS72
|
4.0
|
9.1
|
1.0
|
|
H
|
A:GLY70
|
4.0
|
8.4
|
1.0
|
|
N
|
A:CYS72
|
4.1
|
8.4
|
1.0
|
|
HD11
|
A:ILE60
|
4.1
|
10.2
|
1.0
|
|
CD1
|
A:ILE50
|
4.3
|
11.0
|
1.0
|
|
CA
|
A:CYS72
|
4.3
|
8.6
|
1.0
|
|
HD13
|
A:ILE60
|
4.3
|
10.2
|
1.0
|
|
HA2
|
A:GLY70
|
4.4
|
8.4
|
1.0
|
|
H
|
A:GLN71
|
4.4
|
8.1
|
1.0
|
|
HG13
|
A:ILE50
|
4.5
|
9.9
|
1.0
|
|
CG1
|
A:VAL28
|
4.5
|
15.6
|
1.0
|
|
HD11
|
A:ILE50
|
4.5
|
10.6
|
1.0
|
|
H
|
A:LEU73
|
4.6
|
8.4
|
1.0
|
|
HG21
|
A:VAL28
|
4.6
|
14.7
|
1.0
|
|
HB2
|
A:CYS45
|
4.6
|
9.2
|
1.0
|
|
HG12
|
A:ILE50
|
4.6
|
9.9
|
1.0
|
|
HG12
|
A:VAL28
|
4.6
|
15.2
|
1.0
|
|
SG
|
A:CYS69
|
4.6
|
8.8
|
1.0
|
|
N
|
A:GLY70
|
4.7
|
8.3
|
1.0
|
|
CD1
|
A:ILE60
|
4.7
|
10.3
|
1.0
|
|
SG
|
A:CYS66
|
4.7
|
8.6
|
1.0
|
|
HB
|
A:VAL28
|
4.7
|
13.8
|
1.0
|
|
CG1
|
A:ILE50
|
4.8
|
9.8
|
1.0
|
|
N
|
A:GLN71
|
4.8
|
8.0
|
1.0
|
|
SG
|
A:CYS45
|
4.8
|
8.9
|
1.0
|
|
HA
|
A:CYS45
|
4.9
|
9.1
|
1.0
|
|
CA
|
A:GLY70
|
4.9
|
8.7
|
1.0
|
|
HA
|
A:CYS72
|
5.0
|
8.6
|
1.0
|
|
HG
|
A:CYS45
|
5.0
|
8.8
|
0.0
|
|
HG
|
A:CYS66
|
5.0
|
8.5
|
0.0
|
|
Iron binding site 7 out
of 14 in 8bj7
Go back to
Iron Binding Sites List in 8bj7
Iron binding site 7 out
of 14 in the Desulfovibrio Desulfuricans Fefe Hydrogenase C178A Mutant in Hinact- Like State
 Mono view
 Stereo pair view
|
|
A full contact list of Iron with other atoms in the Fe binding
site number 7 of Desulfovibrio Desulfuricans Fefe Hydrogenase C178A Mutant in Hinact- Like State within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Fe402
b:8.3
occ:1.00
|
FE3
|
A:SF4402
|
0.0
|
8.3
|
1.0
|
|
S1
|
A:SF4402
|
2.3
|
8.6
|
1.0
|
|
S4
|
A:SF4402
|
2.3
|
8.5
|
1.0
|
|
SG
|
A:CYS66
|
2.3
|
8.6
|
1.0
|
|
S2
|
A:SF4402
|
2.3
|
8.4
|
1.0
|
|
FE2
|
A:SF4402
|
2.7
|
8.4
|
1.0
|
|
FE4
|
A:SF4402
|
2.7
|
8.3
|
1.0
|
|
FE1
|
A:SF4402
|
2.8
|
8.4
|
1.0
|
|
HG
|
A:CYS66
|
3.0
|
8.5
|
0.0
|
|
H
|
A:ASN68
|
3.2
|
8.1
|
1.0
|
|
HA
|
A:CYS66
|
3.2
|
8.5
|
1.0
|
|
CB
|
A:CYS66
|
3.4
|
8.9
|
1.0
|
|
H
|
A:ILE67
|
3.4
|
8.1
|
1.0
|
|
HB2
|
A:CYS66
|
3.5
|
8.8
|
1.0
|
|
CA
|
A:CYS66
|
3.7
|
8.5
|
1.0
|
|
HD11
|
A:ILE60
|
3.8
|
10.2
|
1.0
|
|
S3
|
A:SF4402
|
3.9
|
8.7
|
1.0
|
|
N
|
A:ILE67
|
4.0
|
8.2
|
1.0
|
|
N
|
A:ASN68
|
4.0
|
8.0
|
1.0
|
|
HB3
|
A:ALA49
|
4.0
|
9.7
|
1.0
|
|
H
|
A:CYS69
|
4.1
|
8.4
|
1.0
|
|
HA
|
A:ASN68
|
4.2
|
8.4
|
1.0
|
|
HB3
|
A:CYS66
|
4.2
|
8.8
|
1.0
|
|
C
|
A:CYS66
|
4.2
|
8.3
|
1.0
|
|
HG23
|
A:ILE60
|
4.3
|
10.2
|
1.0
|
|
HG
|
A:CYS72
|
4.5
|
9.2
|
0.0
|
|
H
|
A:GLY70
|
4.5
|
8.4
|
1.0
|
|
HB
|
A:VAL28
|
4.6
|
13.8
|
1.0
|
|
CA
|
A:ASN68
|
4.6
|
8.4
|
1.0
|
|
CB
|
A:ALA49
|
4.7
|
9.7
|
1.0
|
|
HB1
|
A:ALA49
|
4.8
|
9.7
|
1.0
|
|
N
|
A:CYS69
|
4.8
|
8.5
|
1.0
|
|
CD1
|
A:ILE60
|
4.8
|
10.3
|
1.0
|
|
SG
|
A:CYS72
|
4.8
|
9.4
|
1.0
|
|
HB2
|
A:ALA49
|
4.8
|
9.7
|
1.0
|
|
HG12
|
A:ILE67
|
4.8
|
8.8
|
1.0
|
|
SG
|
A:CYS45
|
4.8
|
8.9
|
1.0
|
|
HG13
|
A:VAL28
|
4.9
|
15.2
|
1.0
|
|
HD2
|
A:PRO46
|
4.9
|
9.3
|
1.0
|
|
C
|
A:ILE67
|
5.0
|
8.0
|
1.0
|
|
HG12
|
A:ILE60
|
5.0
|
10.0
|
1.0
|
|
Iron binding site 8 out
of 14 in 8bj7
Go back to
Iron Binding Sites List in 8bj7
Iron binding site 8 out
of 14 in the Desulfovibrio Desulfuricans Fefe Hydrogenase C178A Mutant in Hinact- Like State
 Mono view
 Stereo pair view
|
|
A full contact list of Iron with other atoms in the Fe binding
site number 8 of Desulfovibrio Desulfuricans Fefe Hydrogenase C178A Mutant in Hinact- Like State within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Fe402
b:8.3
occ:1.00
|
FE4
|
A:SF4402
|
0.0
|
8.3
|
1.0
|
|
S1
|
A:SF4402
|
2.3
|
8.6
|
1.0
|
|
S3
|
A:SF4402
|
2.3
|
8.7
|
1.0
|
|
SG
|
A:CYS45
|
2.3
|
8.9
|
1.0
|
|
S2
|
A:SF4402
|
2.3
|
8.4
|
1.0
|
|
FE2
|
A:SF4402
|
2.7
|
8.4
|
1.0
|
|
FE3
|
A:SF4402
|
2.7
|
8.3
|
1.0
|
|
HG
|
A:CYS45
|
2.8
|
8.8
|
0.0
|
|
FE1
|
A:SF4402
|
2.8
|
8.4
|
1.0
|
|
HD2
|
A:PRO46
|
3.0
|
9.3
|
1.0
|
|
HB2
|
A:CYS45
|
3.2
|
9.2
|
1.0
|
|
HA
|
A:CYS45
|
3.3
|
9.1
|
1.0
|
|
CB
|
A:CYS45
|
3.3
|
9.4
|
1.0
|
|
HB3
|
A:ALA49
|
3.4
|
9.7
|
1.0
|
|
HD13
|
A:ILE50
|
3.5
|
10.6
|
1.0
|
|
HG13
|
A:ILE50
|
3.6
|
9.9
|
1.0
|
|
CA
|
A:CYS45
|
3.8
|
8.8
|
1.0
|
|
S4
|
A:SF4402
|
3.9
|
8.5
|
1.0
|
|
CD
|
A:PRO46
|
4.0
|
9.2
|
1.0
|
|
HG1
|
A:THR47
|
4.0
|
11.8
|
0.0
|
|
HB3
|
A:CYS45
|
4.1
|
9.2
|
1.0
|
|
HD3
|
A:PRO46
|
4.3
|
9.3
|
1.0
|
|
CB
|
A:ALA49
|
4.3
|
9.7
|
1.0
|
|
H
|
A:ALA49
|
4.3
|
9.9
|
1.0
|
|
CG1
|
A:ILE50
|
4.3
|
9.8
|
1.0
|
|
CD1
|
A:ILE50
|
4.3
|
11.0
|
1.0
|
|
HA
|
A:CYS66
|
4.4
|
8.5
|
1.0
|
|
HB2
|
A:ALA49
|
4.4
|
9.7
|
1.0
|
|
H
|
A:THR47
|
4.4
|
10.4
|
1.0
|
|
OG1
|
A:THR47
|
4.5
|
11.9
|
1.0
|
|
HG
|
A:CYS72
|
4.5
|
9.2
|
0.0
|
|
HB3
|
A:CYS72
|
4.5
|
9.1
|
1.0
|
|
HG12
|
A:ILE50
|
4.5
|
9.9
|
1.0
|
|
C
|
A:CYS45
|
4.6
|
9.4
|
1.0
|
|
N
|
A:PRO46
|
4.6
|
9.0
|
1.0
|
|
H
|
A:ILE67
|
4.7
|
8.1
|
1.0
|
|
SG
|
A:CYS69
|
4.8
|
8.8
|
1.0
|
|
HG2
|
A:PRO46
|
4.8
|
9.9
|
1.0
|
|
HB1
|
A:ALA49
|
4.8
|
9.7
|
1.0
|
|
HD12
|
A:ILE50
|
4.8
|
10.6
|
1.0
|
|
SG
|
A:CYS72
|
4.9
|
9.4
|
1.0
|
|
SG
|
A:CYS66
|
4.9
|
8.6
|
1.0
|
|
N
|
A:CYS45
|
4.9
|
9.2
|
1.0
|
|
CG
|
A:PRO46
|
5.0
|
10.1
|
1.0
|
|
Iron binding site 9 out
of 14 in 8bj7
Go back to
Iron Binding Sites List in 8bj7
Iron binding site 9 out
of 14 in the Desulfovibrio Desulfuricans Fefe Hydrogenase C178A Mutant in Hinact- Like State
 Mono view
 Stereo pair view
|
|
A full contact list of Iron with other atoms in the Fe binding
site number 9 of Desulfovibrio Desulfuricans Fefe Hydrogenase C178A Mutant in Hinact- Like State within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Fe403
b:12.4
occ:1.00
|
FE1
|
A:SF4403
|
0.0
|
12.4
|
1.0
|
|
S4
|
A:SF4403
|
2.3
|
12.9
|
1.0
|
|
SG
|
A:CYS76
|
2.3
|
12.1
|
1.0
|
|
S3
|
A:SF4403
|
2.3
|
12.1
|
1.0
|
|
S2
|
A:SF4403
|
2.3
|
13.1
|
1.0
|
|
HG
|
A:CYS76
|
2.6
|
12.0
|
0.0
|
|
FE3
|
A:SF4403
|
2.6
|
14.7
|
1.0
|
|
FE2
|
A:SF4403
|
2.7
|
11.1
|
1.0
|
|
FE4
|
A:SF4403
|
2.7
|
11.4
|
1.0
|
|
HB2
|
A:CYS76
|
3.2
|
11.2
|
1.0
|
|
HB3
|
A:ALA80
|
3.3
|
11.1
|
1.0
|
|
CB
|
A:CYS76
|
3.3
|
11.3
|
1.0
|
|
HD2
|
A:PRO77
|
3.4
|
12.2
|
1.0
|
|
HA
|
A:CYS76
|
3.6
|
10.2
|
1.0
|
|
HG13
|
A:ILE81
|
3.7
|
9.8
|
1.0
|
|
HD13
|
A:ILE81
|
3.7
|
10.1
|
1.0
|
|
HB2
|
A:GLU78
|
3.8
|
14.8
|
1.0
|
|
S1
|
A:SF4403
|
3.9
|
12.0
|
1.0
|
|
H
|
A:GLU78
|
3.9
|
12.3
|
1.0
|
|
CA
|
A:CYS76
|
4.0
|
10.0
|
1.0
|
|
HB3
|
A:CYS76
|
4.1
|
11.2
|
1.0
|
|
H
|
A:ALA80
|
4.2
|
10.9
|
1.0
|
|
CB
|
A:ALA80
|
4.2
|
11.2
|
1.0
|
|
HB2
|
A:ALA80
|
4.3
|
11.1
|
1.0
|
|
HB3
|
A:CYS41
|
4.3
|
11.5
|
1.0
|
|
CD
|
A:PRO77
|
4.3
|
11.5
|
1.0
|
|
HA
|
A:CYS35
|
4.4
|
13.2
|
1.0
|
|
CG1
|
A:ILE81
|
4.4
|
9.7
|
1.0
|
|
SG
|
A:CYS38
|
4.5
|
16.7
|
1.0
|
|
HG
|
A:CYS41
|
4.5
|
11.7
|
0.0
|
|
CD1
|
A:ILE81
|
4.5
|
10.2
|
1.0
|
|
C
|
A:CYS76
|
4.6
|
10.1
|
1.0
|
|
HG12
|
A:ILE81
|
4.6
|
9.8
|
1.0
|
|
N
|
A:PRO77
|
4.7
|
11.5
|
1.0
|
|
CB
|
A:GLU78
|
4.7
|
14.6
|
1.0
|
|
HG
|
A:CYS38
|
4.7
|
16.6
|
0.0
|
|
H
|
A:CYS41
|
4.7
|
11.3
|
1.0
|
|
HB1
|
A:ALA80
|
4.8
|
11.1
|
1.0
|
|
N
|
A:GLU78
|
4.8
|
11.9
|
1.0
|
|
SG
|
A:CYS41
|
4.8
|
11.8
|
1.0
|
|
H
|
A:ILE36
|
4.8
|
14.3
|
1.0
|
|
HD3
|
A:PRO77
|
4.8
|
12.2
|
1.0
|
|
HG2
|
A:GLU78
|
4.8
|
17.3
|
1.0
|
|
SG
|
A:CYS35
|
4.9
|
11.3
|
1.0
|
|
HD12
|
A:ILE81
|
4.9
|
10.1
|
1.0
|
|
N
|
A:ALA80
|
4.9
|
10.5
|
1.0
|
|
HG2
|
A:PRO77
|
4.9
|
13.6
|
1.0
|
|
Iron binding site 10 out
of 14 in 8bj7
Go back to
Iron Binding Sites List in 8bj7
Iron binding site 10 out
of 14 in the Desulfovibrio Desulfuricans Fefe Hydrogenase C178A Mutant in Hinact- Like State
 Mono view
 Stereo pair view
|
|
A full contact list of Iron with other atoms in the Fe binding
site number 10 of Desulfovibrio Desulfuricans Fefe Hydrogenase C178A Mutant in Hinact- Like State within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Fe403
b:11.1
occ:1.00
|
FE2
|
A:SF4403
|
0.0
|
11.1
|
1.0
|
|
HG
|
A:CYS41
|
2.2
|
11.7
|
0.0
|
|
S4
|
A:SF4403
|
2.3
|
12.9
|
1.0
|
|
S1
|
A:SF4403
|
2.3
|
12.0
|
1.0
|
|
SG
|
A:CYS41
|
2.3
|
11.8
|
1.0
|
|
S3
|
A:SF4403
|
2.3
|
12.1
|
1.0
|
|
FE4
|
A:SF4403
|
2.7
|
11.4
|
1.0
|
|
FE1
|
A:SF4403
|
2.7
|
12.4
|
1.0
|
|
FE3
|
A:SF4403
|
2.7
|
14.7
|
1.0
|
|
HB3
|
A:CYS41
|
2.9
|
11.5
|
1.0
|
|
H
|
A:CYS41
|
3.1
|
11.3
|
1.0
|
|
CB
|
A:CYS41
|
3.2
|
11.5
|
1.0
|
|
HD13
|
A:ILE81
|
3.5
|
10.1
|
1.0
|
|
H
|
A:ASP39
|
3.8
|
13.3
|
1.0
|
|
N
|
A:CYS41
|
3.9
|
11.3
|
1.0
|
|
S2
|
A:SF4403
|
3.9
|
13.1
|
1.0
|
|
HB2
|
A:CYS41
|
3.9
|
11.5
|
1.0
|
|
HB2
|
A:HIS58
|
4.0
|
9.6
|
1.0
|
|
HD11
|
A:ILE30
|
4.1
|
10.7
|
1.0
|
|
CA
|
A:CYS41
|
4.2
|
11.2
|
1.0
|
|
H
|
A:THR40
|
4.3
|
12.2
|
1.0
|
|
HA
|
A:ASP39
|
4.3
|
13.1
|
1.0
|
|
HD1
|
A:HIS58
|
4.3
|
11.6
|
0.0
|
|
ND1
|
A:HIS58
|
4.5
|
11.7
|
1.0
|
|
CD1
|
A:ILE81
|
4.5
|
10.2
|
1.0
|
|
H
|
A:SER42
|
4.5
|
11.9
|
1.0
|
|
HB2
|
A:CYS76
|
4.5
|
11.2
|
1.0
|
|
N
|
A:ASP39
|
4.5
|
13.1
|
1.0
|
|
SG
|
A:CYS35
|
4.6
|
11.3
|
1.0
|
|
CG
|
A:HIS58
|
4.6
|
9.6
|
1.0
|
|
SG
|
A:CYS38
|
4.6
|
16.7
|
1.0
|
|
CB
|
A:HIS58
|
4.6
|
9.7
|
1.0
|
|
N
|
A:THR40
|
4.6
|
12.3
|
1.0
|
|
HB3
|
A:HIS58
|
4.7
|
9.6
|
1.0
|
|
HG
|
A:CYS35
|
4.7
|
11.2
|
0.0
|
|
SG
|
A:CYS76
|
4.7
|
12.1
|
1.0
|
|
CA
|
A:ASP39
|
4.8
|
13.1
|
1.0
|
|
HG23
|
A:ILE50
|
4.8
|
9.3
|
1.0
|
|
HA
|
A:CYS41
|
4.8
|
11.5
|
1.0
|
|
HB
|
A:THR40
|
4.8
|
13.5
|
1.0
|
|
HG13
|
A:ILE81
|
4.8
|
9.8
|
1.0
|
|
HG
|
A:CYS76
|
4.8
|
12.0
|
0.0
|
|
HD11
|
A:ILE81
|
4.9
|
10.1
|
1.0
|
|
H
|
A:CYS38
|
4.9
|
13.5
|
1.0
|
|
HA
|
A:CYS76
|
4.9
|
10.2
|
1.0
|
|
C
|
A:ASP39
|
4.9
|
12.0
|
1.0
|
|
HD2
|
A:PRO77
|
5.0
|
12.2
|
1.0
|
|
Reference:
M.A.Martini,
K.Bikbaev,
Y.Pang,
C.Lorent,
C.Wiemann,
N.Breuer,
I.Zebger,
S.Debeer,
I.Span,
R.Bjornsson,
J.A.Birrell,
P.Rodriguez-Macia.
Binding of Exogenous Cyanide Reveals New Active-Site States in [Fefe] Hydrogenases Chem Sci 2023.
ISSN: ESSN 2041-6539
DOI: 10.1039/D2SC06098A
Page generated: Wed Apr 5 08:12:29 2023
|
