Iron in PDB 4j5i: Crystal Structure of An Alpha-Ketoglutarate-Dependent Taurine Dioxygenase From Mycobacterium Smegmatis
Enzymatic activity of Crystal Structure of An Alpha-Ketoglutarate-Dependent Taurine Dioxygenase From Mycobacterium Smegmatis
All present enzymatic activity of Crystal Structure of An Alpha-Ketoglutarate-Dependent Taurine Dioxygenase From Mycobacterium Smegmatis:
1.14.11.17;
Protein crystallography data
The structure of Crystal Structure of An Alpha-Ketoglutarate-Dependent Taurine Dioxygenase From Mycobacterium Smegmatis, PDB code: 4j5i
was solved by
Seattle Structural Genomics Center For Infectious Disease (Ssgcid),
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
49.40 /
2.60
|
Space group
|
P 1 21 1
|
Cell size a, b, c (Å), α, β, γ (°)
|
77.010,
166.680,
99.720,
90.00,
90.57,
90.00
|
R / Rfree (%)
|
21.1 /
23.4
|
Other elements in 4j5i:
The structure of Crystal Structure of An Alpha-Ketoglutarate-Dependent Taurine Dioxygenase From Mycobacterium Smegmatis also contains other interesting chemical elements:
Iron Binding Sites:
The binding sites of Iron atom in the Crystal Structure of An Alpha-Ketoglutarate-Dependent Taurine Dioxygenase From Mycobacterium Smegmatis
(pdb code 4j5i). This binding sites where shown within
5.0 Angstroms radius around Iron atom.
In total 8 binding sites of Iron where determined in the
Crystal Structure of An Alpha-Ketoglutarate-Dependent Taurine Dioxygenase From Mycobacterium Smegmatis, PDB code: 4j5i:
Jump to Iron binding site number:
1;
2;
3;
4;
5;
6;
7;
8;
Iron binding site 1 out
of 8 in 4j5i
Go back to
Iron Binding Sites List in 4j5i
Iron binding site 1 out
of 8 in the Crystal Structure of An Alpha-Ketoglutarate-Dependent Taurine Dioxygenase From Mycobacterium Smegmatis
 Mono view
 Stereo pair view
|
A full contact list of Iron with other atoms in the Fe binding
site number 1 of Crystal Structure of An Alpha-Ketoglutarate-Dependent Taurine Dioxygenase From Mycobacterium Smegmatis within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Fe401
b:33.7
occ:1.00
|
O
|
A:HOH532
|
2.2
|
15.6
|
1.0
|
NE2
|
A:HIS248
|
2.2
|
19.8
|
1.0
|
NE2
|
A:HIS95
|
2.3
|
21.3
|
1.0
|
OD1
|
A:ASP97
|
2.4
|
26.0
|
1.0
|
CE1
|
A:HIS248
|
3.1
|
19.3
|
1.0
|
CE1
|
A:HIS95
|
3.1
|
20.9
|
1.0
|
CD2
|
A:HIS248
|
3.3
|
19.3
|
1.0
|
CD2
|
A:HIS95
|
3.4
|
20.7
|
1.0
|
CG
|
A:ASP97
|
3.4
|
26.3
|
1.0
|
OD2
|
A:ASP97
|
3.8
|
31.1
|
1.0
|
ND1
|
A:HIS248
|
4.2
|
19.1
|
1.0
|
ND1
|
A:HIS95
|
4.3
|
20.1
|
1.0
|
CG
|
A:HIS248
|
4.4
|
18.6
|
1.0
|
CG
|
A:HIS95
|
4.5
|
20.1
|
1.0
|
CB
|
A:ASP97
|
4.8
|
24.6
|
1.0
|
CZ2
|
A:TRP241
|
5.0
|
18.4
|
1.0
|
|
Iron binding site 2 out
of 8 in 4j5i
Go back to
Iron Binding Sites List in 4j5i
Iron binding site 2 out
of 8 in the Crystal Structure of An Alpha-Ketoglutarate-Dependent Taurine Dioxygenase From Mycobacterium Smegmatis
 Mono view
 Stereo pair view
|
A full contact list of Iron with other atoms in the Fe binding
site number 2 of Crystal Structure of An Alpha-Ketoglutarate-Dependent Taurine Dioxygenase From Mycobacterium Smegmatis within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Fe401
b:54.2
occ:1.00
|
NE2
|
B:HIS248
|
2.3
|
15.0
|
1.0
|
OD1
|
B:ASP97
|
2.5
|
20.8
|
1.0
|
O
|
B:HOH580
|
2.6
|
37.0
|
1.0
|
NE2
|
B:HIS95
|
2.7
|
21.2
|
1.0
|
CE1
|
B:HIS248
|
3.2
|
15.0
|
1.0
|
NH1
|
B:ARG263
|
3.2
|
25.6
|
1.0
|
CD2
|
B:HIS248
|
3.3
|
14.1
|
1.0
|
CE1
|
B:HIS95
|
3.5
|
20.9
|
1.0
|
CG
|
B:ASP97
|
3.5
|
20.1
|
1.0
|
OD2
|
B:ASP97
|
3.7
|
20.7
|
1.0
|
CD2
|
B:HIS95
|
3.8
|
20.8
|
1.0
|
ND1
|
B:HIS248
|
4.3
|
14.4
|
1.0
|
CG
|
B:HIS248
|
4.4
|
13.6
|
1.0
|
CZ
|
B:ARG263
|
4.6
|
25.3
|
1.0
|
ND1
|
B:HIS95
|
4.6
|
20.5
|
1.0
|
CZ2
|
B:TRP241
|
4.7
|
18.9
|
1.0
|
CG
|
B:HIS95
|
4.8
|
19.9
|
1.0
|
CB
|
B:ASP97
|
4.9
|
19.4
|
1.0
|
|
Iron binding site 3 out
of 8 in 4j5i
Go back to
Iron Binding Sites List in 4j5i
Iron binding site 3 out
of 8 in the Crystal Structure of An Alpha-Ketoglutarate-Dependent Taurine Dioxygenase From Mycobacterium Smegmatis
 Mono view
 Stereo pair view
|
A full contact list of Iron with other atoms in the Fe binding
site number 3 of Crystal Structure of An Alpha-Ketoglutarate-Dependent Taurine Dioxygenase From Mycobacterium Smegmatis within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:Fe401
b:46.8
occ:1.00
|
OD1
|
C:ASP97
|
2.4
|
30.2
|
1.0
|
NE2
|
C:HIS248
|
2.4
|
22.1
|
1.0
|
NE2
|
C:HIS95
|
2.6
|
34.4
|
1.0
|
NH1
|
C:ARG263
|
3.2
|
69.2
|
1.0
|
CE1
|
C:HIS248
|
3.3
|
22.4
|
1.0
|
CG
|
C:ASP97
|
3.4
|
30.6
|
1.0
|
CE1
|
C:HIS95
|
3.4
|
33.4
|
1.0
|
CD2
|
C:HIS248
|
3.5
|
20.8
|
1.0
|
CD2
|
C:HIS95
|
3.6
|
32.3
|
1.0
|
OD2
|
C:ASP97
|
3.7
|
34.3
|
1.0
|
ND1
|
C:HIS248
|
4.4
|
22.1
|
1.0
|
CZ
|
C:ARG263
|
4.5
|
67.1
|
1.0
|
ND1
|
C:HIS95
|
4.6
|
32.4
|
1.0
|
CG
|
C:HIS248
|
4.6
|
20.5
|
1.0
|
CG
|
C:HIS95
|
4.7
|
30.8
|
1.0
|
CB
|
C:ASP97
|
4.7
|
30.1
|
1.0
|
CZ2
|
C:TRP241
|
4.9
|
22.2
|
1.0
|
O
|
C:HOH508
|
4.9
|
12.5
|
1.0
|
|
Iron binding site 4 out
of 8 in 4j5i
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Iron Binding Sites List in 4j5i
Iron binding site 4 out
of 8 in the Crystal Structure of An Alpha-Ketoglutarate-Dependent Taurine Dioxygenase From Mycobacterium Smegmatis
 Mono view
 Stereo pair view
|
A full contact list of Iron with other atoms in the Fe binding
site number 4 of Crystal Structure of An Alpha-Ketoglutarate-Dependent Taurine Dioxygenase From Mycobacterium Smegmatis within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
D:Fe401
b:36.0
occ:1.00
|
OD1
|
D:ASP97
|
2.1
|
28.1
|
1.0
|
NE2
|
D:HIS95
|
2.3
|
26.3
|
1.0
|
NE2
|
D:HIS248
|
2.5
|
20.9
|
1.0
|
CE1
|
D:HIS95
|
3.2
|
26.2
|
1.0
|
CG
|
D:ASP97
|
3.2
|
27.8
|
1.0
|
CE1
|
D:HIS248
|
3.3
|
21.1
|
1.0
|
CD2
|
D:HIS95
|
3.3
|
25.7
|
1.0
|
NH1
|
D:ARG263
|
3.4
|
73.3
|
1.0
|
CD2
|
D:HIS248
|
3.6
|
20.2
|
1.0
|
OD2
|
D:ASP97
|
3.7
|
29.8
|
1.0
|
ND1
|
D:HIS95
|
4.3
|
25.9
|
1.0
|
CG
|
D:HIS95
|
4.4
|
25.8
|
1.0
|
ND1
|
D:HIS248
|
4.5
|
20.9
|
1.0
|
CB
|
D:ASP97
|
4.5
|
27.0
|
1.0
|
CG
|
D:HIS248
|
4.6
|
19.3
|
1.0
|
CZ
|
D:ARG263
|
4.7
|
71.6
|
1.0
|
CA
|
D:ASP97
|
4.8
|
25.9
|
1.0
|
|
Iron binding site 5 out
of 8 in 4j5i
Go back to
Iron Binding Sites List in 4j5i
Iron binding site 5 out
of 8 in the Crystal Structure of An Alpha-Ketoglutarate-Dependent Taurine Dioxygenase From Mycobacterium Smegmatis
 Mono view
 Stereo pair view
|
A full contact list of Iron with other atoms in the Fe binding
site number 5 of Crystal Structure of An Alpha-Ketoglutarate-Dependent Taurine Dioxygenase From Mycobacterium Smegmatis within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
E:Fe401
b:41.0
occ:1.00
|
NE2
|
E:HIS95
|
2.2
|
24.9
|
1.0
|
NE2
|
E:HIS248
|
2.3
|
20.4
|
1.0
|
OD1
|
E:ASP97
|
2.3
|
28.8
|
1.0
|
O
|
E:HOH564
|
2.4
|
20.9
|
1.0
|
CE1
|
E:HIS95
|
3.1
|
24.4
|
1.0
|
CE1
|
E:HIS248
|
3.1
|
20.2
|
1.0
|
CD2
|
E:HIS95
|
3.3
|
24.2
|
1.0
|
CD2
|
E:HIS248
|
3.4
|
19.5
|
1.0
|
CG
|
E:ASP97
|
3.4
|
27.5
|
1.0
|
NH1
|
E:ARG263
|
3.5
|
48.3
|
1.0
|
OD2
|
E:ASP97
|
3.8
|
30.1
|
1.0
|
ND1
|
E:HIS95
|
4.2
|
24.1
|
1.0
|
ND1
|
E:HIS248
|
4.3
|
19.9
|
1.0
|
CG
|
E:HIS95
|
4.3
|
23.1
|
1.0
|
CG
|
E:HIS248
|
4.4
|
18.7
|
1.0
|
CB
|
E:ASP97
|
4.7
|
25.9
|
1.0
|
CZ
|
E:ARG263
|
4.8
|
44.9
|
1.0
|
CA
|
E:ASP97
|
4.9
|
24.1
|
1.0
|
|
Iron binding site 6 out
of 8 in 4j5i
Go back to
Iron Binding Sites List in 4j5i
Iron binding site 6 out
of 8 in the Crystal Structure of An Alpha-Ketoglutarate-Dependent Taurine Dioxygenase From Mycobacterium Smegmatis
 Mono view
 Stereo pair view
|
A full contact list of Iron with other atoms in the Fe binding
site number 6 of Crystal Structure of An Alpha-Ketoglutarate-Dependent Taurine Dioxygenase From Mycobacterium Smegmatis within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
F:Fe401
b:38.0
occ:1.00
|
O
|
F:HOH561
|
2.0
|
31.2
|
1.0
|
NE2
|
F:HIS95
|
2.3
|
19.3
|
1.0
|
NE2
|
F:HIS248
|
2.4
|
17.5
|
1.0
|
OD1
|
F:ASP97
|
2.5
|
20.7
|
1.0
|
CE1
|
F:HIS95
|
3.1
|
18.5
|
1.0
|
CE1
|
F:HIS248
|
3.2
|
17.7
|
1.0
|
CD2
|
F:HIS248
|
3.4
|
17.1
|
1.0
|
CD2
|
F:HIS95
|
3.4
|
18.2
|
1.0
|
NH1
|
F:ARG263
|
3.5
|
54.7
|
1.0
|
CG
|
F:ASP97
|
3.6
|
19.6
|
1.0
|
OD2
|
F:ASP97
|
3.9
|
20.9
|
1.0
|
ND1
|
F:HIS95
|
4.3
|
18.1
|
1.0
|
ND1
|
F:HIS248
|
4.4
|
17.4
|
1.0
|
CG
|
F:HIS95
|
4.5
|
17.6
|
1.0
|
CG
|
F:HIS248
|
4.5
|
16.8
|
1.0
|
CZ
|
F:ARG263
|
4.9
|
50.3
|
1.0
|
CB
|
F:ASP97
|
4.9
|
18.5
|
1.0
|
CB
|
F:ALA91
|
4.9
|
36.4
|
1.0
|
|
Iron binding site 7 out
of 8 in 4j5i
Go back to
Iron Binding Sites List in 4j5i
Iron binding site 7 out
of 8 in the Crystal Structure of An Alpha-Ketoglutarate-Dependent Taurine Dioxygenase From Mycobacterium Smegmatis
 Mono view
 Stereo pair view
|
A full contact list of Iron with other atoms in the Fe binding
site number 7 of Crystal Structure of An Alpha-Ketoglutarate-Dependent Taurine Dioxygenase From Mycobacterium Smegmatis within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
G:Fe401
b:56.3
occ:1.00
|
OD1
|
G:ASP97
|
2.4
|
30.2
|
1.0
|
NE2
|
G:HIS248
|
2.5
|
24.1
|
1.0
|
NE2
|
G:HIS95
|
2.6
|
31.4
|
1.0
|
NH1
|
G:ARG263
|
3.2
|
44.8
|
1.0
|
CE1
|
G:HIS248
|
3.3
|
23.8
|
1.0
|
CG
|
G:ASP97
|
3.4
|
30.6
|
1.0
|
CE1
|
G:HIS95
|
3.4
|
29.8
|
1.0
|
CD2
|
G:HIS248
|
3.5
|
22.9
|
1.0
|
CD2
|
G:HIS95
|
3.6
|
30.2
|
1.0
|
OD2
|
G:ASP97
|
3.7
|
30.2
|
1.0
|
ND1
|
G:HIS248
|
4.5
|
23.1
|
1.0
|
CZ
|
G:ARG263
|
4.5
|
46.6
|
1.0
|
ND1
|
G:HIS95
|
4.6
|
29.0
|
1.0
|
CG
|
G:HIS248
|
4.6
|
22.1
|
1.0
|
CG
|
G:HIS95
|
4.7
|
27.9
|
1.0
|
CB
|
G:ASP97
|
4.7
|
30.8
|
1.0
|
CZ2
|
G:TRP241
|
4.9
|
20.9
|
1.0
|
|
Iron binding site 8 out
of 8 in 4j5i
Go back to
Iron Binding Sites List in 4j5i
Iron binding site 8 out
of 8 in the Crystal Structure of An Alpha-Ketoglutarate-Dependent Taurine Dioxygenase From Mycobacterium Smegmatis
 Mono view
 Stereo pair view
|
A full contact list of Iron with other atoms in the Fe binding
site number 8 of Crystal Structure of An Alpha-Ketoglutarate-Dependent Taurine Dioxygenase From Mycobacterium Smegmatis within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
H:Fe401
b:43.9
occ:1.00
|
NE2
|
H:HIS95
|
2.2
|
26.4
|
1.0
|
OD1
|
H:ASP97
|
2.2
|
25.6
|
1.0
|
NE2
|
H:HIS248
|
2.4
|
21.3
|
1.0
|
O
|
H:HOH553
|
2.4
|
20.1
|
1.0
|
O
|
H:HOH554
|
2.4
|
21.9
|
1.0
|
CE1
|
H:HIS95
|
3.1
|
25.5
|
1.0
|
CE1
|
H:HIS248
|
3.2
|
20.9
|
1.0
|
CD2
|
H:HIS95
|
3.3
|
25.7
|
1.0
|
CG
|
H:ASP97
|
3.3
|
25.8
|
1.0
|
CD2
|
H:HIS248
|
3.4
|
20.9
|
1.0
|
NH1
|
H:ARG263
|
3.4
|
54.6
|
1.0
|
OD2
|
H:ASP97
|
3.8
|
29.1
|
1.0
|
ND1
|
H:HIS95
|
4.3
|
25.0
|
1.0
|
ND1
|
H:HIS248
|
4.3
|
20.6
|
1.0
|
CG
|
H:HIS95
|
4.4
|
24.4
|
1.0
|
CG
|
H:HIS248
|
4.5
|
19.8
|
1.0
|
CB
|
H:ASP97
|
4.6
|
24.4
|
1.0
|
CZ
|
H:ARG263
|
4.8
|
52.0
|
1.0
|
CA
|
H:ASP97
|
4.9
|
23.2
|
1.0
|
|
Reference:
L.Baugh,
I.Phan,
D.W.Begley,
M.C.Clifton,
B.Armour,
D.M.Dranow,
B.M.Taylor,
M.M.Muruthi,
J.Abendroth,
J.W.Fairman,
D.Fox,
S.H.Dieterich,
B.L.Staker,
A.S.Gardberg,
R.Choi,
S.N.Hewitt,
A.J.Napuli,
J.Myers,
L.K.Barrett,
Y.Zhang,
M.Ferrell,
E.Mundt,
K.Thompkins,
N.Tran,
S.Lyons-Abbott,
A.Abramov,
A.Sekar,
D.Serbzhinskiy,
D.Lorimer,
G.W.Buchko,
R.Stacy,
L.J.Stewart,
T.E.Edwards,
W.C.Van Voorhis,
P.J.Myler.
Increasing the Structural Coverage of Tuberculosis Drug Targets. Tuberculosis (Edinb) V. 95 142 2015.
ISSN: ISSN 1472-9792
PubMed: 25613812
DOI: 10.1016/J.TUBE.2014.12.003
Page generated: Mon Aug 5 04:34:38 2024
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