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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:

Magnesium (Mg) 1 atom

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

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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

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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

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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 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

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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

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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

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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

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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: Sun Dec 13 15:38:10 2020

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