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Iron in PDB 5lry: E Coli [Nife] Hydrogenase Hyd-1 Mutant E28D

Enzymatic activity of E Coli [Nife] Hydrogenase Hyd-1 Mutant E28D

All present enzymatic activity of E Coli [Nife] Hydrogenase Hyd-1 Mutant E28D:
1.12.99.6;

Protein crystallography data

The structure of E Coli [Nife] Hydrogenase Hyd-1 Mutant E28D, PDB code: 5lry was solved by S.B.Carr, S.E.V.Phillips, R.M.Evans, E.J.Brooke, F.A.Armstrong, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 92.79 / 1.40
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 94.756, 98.746, 185.243, 90.00, 90.00, 90.00
R / Rfree (%) 14.6 / 16.3

Other elements in 5lry:

The structure of E Coli [Nife] Hydrogenase Hyd-1 Mutant E28D also contains other interesting chemical elements:

Nickel (Ni) 2 atoms
Magnesium (Mg) 2 atoms
Chlorine (Cl) 2 atoms

Iron Binding Sites:

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 20; Page 3, Binding sites: 21 - 24;

Binding sites:

The binding sites of Iron atom in the E Coli [Nife] Hydrogenase Hyd-1 Mutant E28D (pdb code 5lry). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 24 binding sites of Iron where determined in the E Coli [Nife] Hydrogenase Hyd-1 Mutant E28D, PDB code: 5lry:
Jump to Iron binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Iron binding site 1 out of 24 in 5lry

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Iron binding site 1 out of 24 in the E Coli [Nife] Hydrogenase Hyd-1 Mutant E28D


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of E Coli [Nife] Hydrogenase Hyd-1 Mutant E28D within 5.0Å range:
probe atom residue distance (Å) B Occ
S:Fe401

b:7.6
occ:1.00
FE1 S:SF4401 0.0 7.6 1.0
S2 S:SF4401 2.3 7.8 1.0
SG S:CYS215 2.3 7.8 1.0
S3 S:SF4401 2.3 7.5 1.0
S4 S:SF4401 2.3 7.8 1.0
FE3 S:SF4401 2.7 8.0 1.0
FE4 S:SF4401 2.8 7.7 1.0
FE2 S:SF4401 2.8 7.4 1.0
CB S:CYS215 3.4 8.0 1.0
N S:LEU216 3.9 7.7 1.0
S1 S:SF4401 3.9 7.7 1.0
CA S:CYS215 4.0 8.0 1.0
N S:TYR217 4.2 9.4 1.0
C S:CYS215 4.4 7.9 1.0
CB S:PHE196 4.4 10.4 1.0
CD1 S:PHE196 4.5 11.1 1.0
ND1 S:HIS187 4.6 10.1 1.0
CB S:TYR217 4.7 12.2 1.0
CB S:ARG192 4.8 8.1 1.0
O S:ARG192 4.8 8.2 1.0
CG S:PHE196 4.8 11.2 1.0
CE1 S:HIS187 4.8 11.0 1.0
CA S:LEU216 4.8 8.2 1.0
C S:LEU216 4.9 8.7 1.0
CA S:TYR217 4.9 10.4 1.0
SG S:CYS221 4.9 7.4 1.0
SG S:CYS190 4.9 7.6 1.0

Iron binding site 2 out of 24 in 5lry

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Iron binding site 2 out of 24 in the E Coli [Nife] Hydrogenase Hyd-1 Mutant E28D


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of E Coli [Nife] Hydrogenase Hyd-1 Mutant E28D within 5.0Å range:
probe atom residue distance (Å) B Occ
S:Fe401

b:7.4
occ:1.00
FE2 S:SF4401 0.0 7.4 1.0
S4 S:SF4401 2.3 7.8 1.0
SG S:CYS221 2.3 7.4 1.0
S1 S:SF4401 2.3 7.7 1.0
S3 S:SF4401 2.4 7.5 1.0
FE4 S:SF4401 2.8 7.7 1.0
FE3 S:SF4401 2.8 8.0 1.0
FE1 S:SF4401 2.8 7.6 1.0
CB S:CYS221 3.3 7.6 1.0
S2 S:SF4401 4.0 7.8 1.0
CD1 S:ILE243 4.0 7.6 1.0
CG1 S:ILE243 4.5 7.5 1.0
CA S:GLY223 4.6 8.1 1.0
CD S:PRO224 4.6 8.6 1.0
N S:GLY223 4.6 7.9 1.0
CA S:CYS221 4.7 7.7 1.0
ND1 S:HIS187 4.7 10.1 1.0
SG S:CYS215 4.7 7.8 1.0
N S:TYR217 4.8 9.4 1.0
SG S:CYS190 4.8 7.6 1.0
C S:CYS221 4.9 7.9 1.0
N S:LEU216 4.9 7.7 1.0

Iron binding site 3 out of 24 in 5lry

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Iron binding site 3 out of 24 in the E Coli [Nife] Hydrogenase Hyd-1 Mutant E28D


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of E Coli [Nife] Hydrogenase Hyd-1 Mutant E28D within 5.0Å range:
probe atom residue distance (Å) B Occ
S:Fe401

b:8.0
occ:1.00
FE3 S:SF4401 0.0 8.0 1.0
ND1 S:HIS187 2.1 10.1 1.0
S4 S:SF4401 2.3 7.8 1.0
S1 S:SF4401 2.3 7.7 1.0
S2 S:SF4401 2.3 7.8 1.0
FE4 S:SF4401 2.7 7.7 1.0
FE1 S:SF4401 2.7 7.6 1.0
FE2 S:SF4401 2.8 7.4 1.0
CE1 S:HIS187 2.9 11.0 1.0
CG S:HIS187 3.2 10.2 1.0
CB S:HIS187 3.7 9.6 1.0
S3 S:SF4401 3.9 7.5 1.0
CA S:HIS187 4.1 9.3 1.0
NE2 S:HIS187 4.1 11.0 1.0
CD2 S:HIS187 4.3 10.7 1.0
CG S:PRO224 4.3 8.7 1.0
CD S:PRO224 4.4 8.6 1.0
CB S:CYS190 4.6 7.3 1.0
SG S:CYS215 4.7 7.8 1.0
SG S:CYS190 4.7 7.6 1.0
CD1 S:PHE196 4.8 11.1 1.0
O S:HIS187 4.8 11.1 1.0
SG S:CYS221 4.8 7.4 1.0
CD S:ARG193 4.8 15.3 1.0
N S:PRO224 4.9 8.3 1.0

Iron binding site 4 out of 24 in 5lry

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Iron binding site 4 out of 24 in the E Coli [Nife] Hydrogenase Hyd-1 Mutant E28D


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of E Coli [Nife] Hydrogenase Hyd-1 Mutant E28D within 5.0Å range:
probe atom residue distance (Å) B Occ
S:Fe401

b:7.7
occ:1.00
FE4 S:SF4401 0.0 7.7 1.0
S2 S:SF4401 2.3 7.8 1.0
S1 S:SF4401 2.3 7.7 1.0
SG S:CYS190 2.3 7.6 1.0
S3 S:SF4401 2.3 7.5 1.0
FE3 S:SF4401 2.7 8.0 1.0
FE2 S:SF4401 2.8 7.4 1.0
FE1 S:SF4401 2.8 7.6 1.0
CB S:CYS190 3.2 7.3 1.0
S4 S:SF4401 3.9 7.8 1.0
CB S:ARG192 4.2 8.1 1.0
CD1 S:ILE243 4.3 7.6 1.0
CG2 S:ILE243 4.4 7.5 1.0
ND1 S:HIS187 4.6 10.1 1.0
CA S:CYS190 4.6 7.2 1.0
C S:ARG192 4.7 8.2 1.0
N S:ARG192 4.8 7.6 1.0
CA S:ARG192 4.8 8.0 1.0
N S:ARG193 4.8 8.6 1.0
SG S:CYS221 4.8 7.4 1.0
CG1 S:ILE243 4.9 7.5 1.0
SG S:CYS215 5.0 7.8 1.0

Iron binding site 5 out of 24 in 5lry

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Iron binding site 5 out of 24 in the E Coli [Nife] Hydrogenase Hyd-1 Mutant E28D


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 5 of E Coli [Nife] Hydrogenase Hyd-1 Mutant E28D within 5.0Å range:
probe atom residue distance (Å) B Occ
S:Fe402

b:9.8
occ:1.00
FE1 S:F3S402 0.0 9.8 1.0
S1 S:F3S402 2.2 8.8 1.0
S2 S:F3S402 2.3 9.5 1.0
SG S:CYS252 2.3 9.2 1.0
S3 S:F3S402 2.3 8.8 1.0
FE3 S:F3S402 2.7 8.4 1.0
FE4 S:F3S402 2.7 8.7 1.0
CB S:CYS252 3.4 8.4 1.0
O L:HOH1000 3.8 10.0 1.0
N S:CYS252 3.9 8.1 1.0
S4 S:F3S402 3.9 9.6 1.0
O S:HOH590 4.0 9.0 1.0
CA S:CYS252 4.1 8.5 1.0
N S:ALA253 4.5 9.0 1.0
C S:CYS252 4.6 8.6 1.0
O L:HOH971 4.6 10.4 1.0
SG S:CYS230 4.7 8.0 1.0
ND2 S:ASN228 4.7 7.6 1.0
SG S:CYS249 4.8 8.4 1.0

Iron binding site 6 out of 24 in 5lry

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Iron binding site 6 out of 24 in the E Coli [Nife] Hydrogenase Hyd-1 Mutant E28D


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 6 of E Coli [Nife] Hydrogenase Hyd-1 Mutant E28D within 5.0Å range:
probe atom residue distance (Å) B Occ
S:Fe402

b:8.4
occ:1.00
FE3 S:F3S402 0.0 8.4 1.0
S4 S:F3S402 2.2 9.6 1.0
S1 S:F3S402 2.2 8.8 1.0
S3 S:F3S402 2.3 8.8 1.0
SG S:CYS230 2.3 8.0 1.0
FE1 S:F3S402 2.7 9.8 1.0
FE4 S:F3S402 2.7 8.7 1.0
CB S:CYS230 3.3 7.5 1.0
S2 S:F3S402 3.9 9.5 1.0
ND2 S:ASN228 4.1 7.6 1.0
O S:HOH590 4.3 9.0 1.0
CD1 S:ILE186 4.4 10.0 1.0
NE1 S:TRP235 4.4 6.6 1.0
CG S:PRO242 4.6 6.7 1.0
CD S:PRO242 4.6 6.6 1.0
CG S:ASN228 4.7 7.4 1.0
CA S:CYS230 4.7 7.5 1.0
SG S:CYS252 4.8 9.2 1.0
CB S:ASN228 4.8 7.5 1.0
SG S:CYS249 4.8 8.4 1.0
CG1 S:ILE186 4.9 9.7 1.0

Iron binding site 7 out of 24 in 5lry

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Iron binding site 7 out of 24 in the E Coli [Nife] Hydrogenase Hyd-1 Mutant E28D


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 7 of E Coli [Nife] Hydrogenase Hyd-1 Mutant E28D within 5.0Å range:
probe atom residue distance (Å) B Occ
S:Fe402

b:8.7
occ:1.00
FE4 S:F3S402 0.0 8.7 1.0
S4 S:F3S402 2.2 9.6 1.0
S2 S:F3S402 2.3 9.5 1.0
SG S:CYS249 2.3 8.4 1.0
S3 S:F3S402 2.3 8.8 1.0
FE3 S:F3S402 2.7 8.4 1.0
FE1 S:F3S402 2.7 9.8 1.0
CB S:CYS249 3.3 7.9 1.0
CA S:CYS249 3.7 7.5 1.0
S1 S:F3S402 3.9 8.8 1.0
N S:LEU250 4.1 7.6 1.0
N S:GLY251 4.2 7.7 1.0
C S:CYS249 4.3 7.6 1.0
N S:CYS252 4.5 8.1 1.0
CG2 S:THR226 4.6 7.9 1.0
CG1 S:ILE186 4.8 9.7 1.0
CA S:GLY251 4.8 8.0 1.0
SG S:CYS252 4.8 9.2 1.0
SG S:CYS230 4.9 8.0 1.0
CG S:PRO242 4.9 6.7 1.0
N S:CYS249 5.0 7.1 1.0

Iron binding site 8 out of 24 in 5lry

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Iron binding site 8 out of 24 in the E Coli [Nife] Hydrogenase Hyd-1 Mutant E28D


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 8 of E Coli [Nife] Hydrogenase Hyd-1 Mutant E28D within 5.0Å range:
probe atom residue distance (Å) B Occ
S:Fe403

b:11.9
occ:1.00
FE1 S:SF3403 0.0 11.9 1.0
S1 S:SF3403 2.2 10.8 1.0
SG S:CYS115 2.3 11.3 1.0
S2 S:SF3403 2.3 12.4 1.0
S3 S:SF3403 2.3 11.5 1.0
FE4 S:SF3403 2.6 11.7 1.0
FE3 S:SF3403 2.8 9.4 1.0
CB S:CYS115 3.3 9.8 1.0
O S:HOH573 3.4 19.4 0.9
O S:HOH518 3.9 13.2 1.0
FE7 S:SF3403 3.9 16.2 1.0
N S:CYS115 4.0 8.7 1.0
SG S:CYS19 4.1 9.7 1.0
CA S:CYS115 4.2 9.0 1.0
O S:HOH589 4.3 8.5 1.0
SG S:CYS120 4.4 9.9 1.0
CB S:CYS120 4.4 8.6 1.0
SG S:CYS149 4.7 8.5 1.0
SG S:CYS20 4.8 9.9 1.0
N S:CYS17 4.8 10.6 1.0
SG S:CYS17 4.8 10.9 1.0
CB S:GLU16 4.9 12.6 1.0
CA S:GLU16 5.0 11.1 1.0

Iron binding site 9 out of 24 in 5lry

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Iron binding site 9 out of 24 in the E Coli [Nife] Hydrogenase Hyd-1 Mutant E28D


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 9 of E Coli [Nife] Hydrogenase Hyd-1 Mutant E28D within 5.0Å range:
probe atom residue distance (Å) B Occ
S:Fe403

b:9.4
occ:1.00
FE3 S:SF3403 0.0 9.4 1.0
S1 S:SF3403 2.2 10.8 1.0
SG S:CYS149 2.3 8.5 1.0
S3 S:SF3403 2.3 11.5 1.0
SG S:CYS120 2.4 9.9 1.0
FE1 S:SF3403 2.8 11.9 1.0
CB S:CYS149 3.3 7.7 1.0
CB S:CYS120 3.5 8.6 1.0
FE4 S:SF3403 3.7 11.7 1.0
CA S:CYS149 4.0 7.4 1.0
SG S:CYS115 4.1 11.3 1.0
CG L:ARG74 4.5 7.1 1.0
SG S:CYS19 4.5 9.7 1.0
N S:CYS115 4.5 8.7 1.0
CB S:THR114 4.6 8.2 1.0
S2 S:SF3403 4.7 12.4 1.0
CA S:CYS120 4.9 8.7 1.0
C S:CYS149 4.9 7.2 1.0
N S:VAL121 4.9 7.9 1.0
O S:GLY148 5.0 6.8 1.0

Iron binding site 10 out of 24 in 5lry

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Iron binding site 10 out of 24 in the E Coli [Nife] Hydrogenase Hyd-1 Mutant E28D


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 10 of E Coli [Nife] Hydrogenase Hyd-1 Mutant E28D within 5.0Å range:
probe atom residue distance (Å) B Occ
S:Fe403

b:11.7
occ:1.00
FE4 S:SF3403 0.0 11.7 1.0
S2 S:SF3403 2.3 12.4 1.0
SG S:CYS17 2.3 10.9 1.0
S3 S:SF3403 2.4 11.5 1.0
SG S:CYS19 2.4 9.7 1.0
FE1 S:SF3403 2.6 11.9 1.0
FE7 S:SF3403 3.1 16.2 1.0
CB S:CYS19 3.5 8.7 1.0
CB S:CYS17 3.5 10.5 1.0
FE3 S:SF3403 3.7 9.4 1.0
S1 S:SF3403 3.8 10.8 1.0
N S:CYS17 3.8 10.6 1.0
N S:CYS19 3.8 8.9 1.0
O S:HOH573 4.0 19.4 0.9
CA S:CYS17 4.1 10.4 1.0
CA S:CYS19 4.2 8.5 1.0
NE2 L:HIS229 4.3 7.8 1.0
C S:CYS17 4.4 10.6 1.0
N S:THR18 4.4 10.3 1.0
SG S:CYS149 4.5 8.5 1.0
OE2 S:GLU76 4.6 10.7 0.5
SG S:CYS115 4.6 11.3 1.0
O S:HOH589 4.6 8.5 1.0
N S:CYS20 4.8 8.1 1.0
CD2 L:HIS229 4.9 7.6 1.0
C S:THR18 5.0 9.4 1.0

Reference:

R.M.Evans, P.A.Ash, S.E.Beaton, E.J.Brooke, K.A.Vincent, S.B.Carr, F.A.Armstrong. Mechanistic Exploitation of A Self-Repairing, Blocked Proton Transfer Pathway in An O2-Tolerant [Nife]-Hydrogenase. J.Am.Chem.Soc. V. 140 10208 2018.
ISSN: ESSN 1520-5126
PubMed: 30070475
DOI: 10.1021/JACS.8B04798
Page generated: Tue Aug 6 04:45:59 2024

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