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Iron in PDB 4qck: Crystal Structure of 3-Ketosteroid-9-Alpha-Hydroxylase (Ksha) From M. Tuberculosis in Complex with 4-Androstene-3,17-Dione

Enzymatic activity of Crystal Structure of 3-Ketosteroid-9-Alpha-Hydroxylase (Ksha) From M. Tuberculosis in Complex with 4-Androstene-3,17-Dione

All present enzymatic activity of Crystal Structure of 3-Ketosteroid-9-Alpha-Hydroxylase (Ksha) From M. Tuberculosis in Complex with 4-Androstene-3,17-Dione:
1.14.13.142;

Protein crystallography data

The structure of Crystal Structure of 3-Ketosteroid-9-Alpha-Hydroxylase (Ksha) From M. Tuberculosis in Complex with 4-Androstene-3,17-Dione, PDB code: 4qck was solved by J.Penfield, L.J.Worrall, N.C.Strynadka, L.D.Eltis, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 47.07 / 2.46
Space group P 3 2 1
Cell size a, b, c (Å), α, β, γ (°) 115.800, 115.800, 80.810, 90.00, 90.00, 120.00
R / Rfree (%) 17.7 / 23.5

Iron Binding Sites:

The binding sites of Iron atom in the Crystal Structure of 3-Ketosteroid-9-Alpha-Hydroxylase (Ksha) From M. Tuberculosis in Complex with 4-Androstene-3,17-Dione (pdb code 4qck). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 3 binding sites of Iron where determined in the Crystal Structure of 3-Ketosteroid-9-Alpha-Hydroxylase (Ksha) From M. Tuberculosis in Complex with 4-Androstene-3,17-Dione, PDB code: 4qck:
Jump to Iron binding site number: 1; 2; 3;

Iron binding site 1 out of 3 in 4qck

Go back to Iron Binding Sites List in 4qck
Iron binding site 1 out of 3 in the Crystal Structure of 3-Ketosteroid-9-Alpha-Hydroxylase (Ksha) From M. Tuberculosis in Complex with 4-Androstene-3,17-Dione


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 3-Ketosteroid-9-Alpha-Hydroxylase (Ksha) From M. Tuberculosis in Complex with 4-Androstene-3,17-Dione within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe401

b:77.3
occ:1.00
 OD2 A:ASP304 2.5 45.3 1.0
OD1 A:ASP304 2.5 48.0 1.0
NE2 A:HIS181 2.5 39.8 1.0
O A:HOH628 2.7 51.0 1.0
CG A:ASP304 2.8 43.5 1.0
NE2 A:HIS186 2.9 43.2 1.0
OD1 A:ASN175 3.2 45.0 1.0
CE1 A:HIS181 3.3 38.4 1.0
CD2 A:HIS186 3.6 46.2 1.0
CD2 A:HIS181 3.6 36.4 1.0
C1 A:ASD404 3.7 32.3 1.0
C9 A:ASD404 3.9 36.1 1.0
CE1 A:HIS186 3.9 44.5 1.0
CB A:ASP304 4.2 40.2 1.0
CG A:ASN175 4.2 39.8 1.0
C10 A:ASD404 4.4 34.3 1.0
C2 A:ASD404 4.4 30.9 1.0
C11 A:ASD404 4.4 38.1 1.0
ND1 A:HIS181 4.4 40.4 1.0
CB A:ASN175 4.5 32.9 1.0
C12 A:ASD404 4.5 39.6 1.0
CG A:HIS181 4.7 34.4 1.0
CE1 A:PHE182 4.7 35.9 1.0
C3 A:ASD404 4.7 33.4 1.0
CZ A:PHE182 4.7 36.4 1.0
C5 A:ASD404 4.7 36.0 1.0
CG A:HIS186 4.8 43.9 1.0
C8 A:ASD404 4.9 34.0 1.0
C4 A:ASD404 4.9 37.7 1.0
C14 A:ASD404 4.9 36.7 1.0
ND1 A:HIS186 4.9 41.0 1.0

Iron binding site 2 out of 3 in 4qck

Go back to Iron Binding Sites List in 4qck
Iron binding site 2 out of 3 in the Crystal Structure of 3-Ketosteroid-9-Alpha-Hydroxylase (Ksha) From M. Tuberculosis in Complex with 4-Androstene-3,17-Dione


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 3-Ketosteroid-9-Alpha-Hydroxylase (Ksha) From M. Tuberculosis in Complex with 4-Androstene-3,17-Dione within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe402

b:36.7
occ:1.00
 FE1 A:FES402 0.0 36.7 1.0
ND1 A:HIS69 2.1 31.7 1.0
S2 A:FES402 2.2 38.7 1.0
ND1 A:HIS89 2.2 37.0 1.0
S1 A:FES402 2.2 33.1 1.0
FE2 A:FES402 2.9 35.4 1.0
CE1 A:HIS69 3.0 33.1 1.0
CG A:HIS69 3.1 34.4 1.0
CG A:HIS89 3.1 38.5 1.0
CE1 A:HIS89 3.2 36.1 1.0
CB A:HIS89 3.4 39.4 1.0
CB A:HIS69 3.5 36.9 1.0
N A:HIS89 3.9 41.8 1.0
NE2 A:HIS69 4.1 32.0 1.0
CB A:PHE88 4.1 38.9 1.0
CA A:HIS89 4.2 42.2 1.0
CD2 A:HIS69 4.2 34.7 1.0
N A:MET70 4.2 29.7 1.0
NE2 A:HIS89 4.3 36.9 1.0
CD2 A:HIS89 4.3 42.2 1.0
CD2 A:PHE88 4.4 38.6 1.0
SG A:CYS86 4.4 33.2 1.0
CG A:PHE88 4.5 40.1 1.0
NE1 A:TRP91 4.5 31.7 1.0
SG A:CYS67 4.5 31.6 1.0
CD1 A:TRP91 4.6 30.0 1.0
CB A:MET70 4.6 33.2 1.0
C A:PHE88 4.7 37.6 1.0
CA A:HIS69 4.8 32.8 1.0
CE2 A:TRP91 4.8 29.5 1.0
CG A:TRP91 4.9 31.5 1.0
C A:HIS69 4.9 36.4 1.0
C A:HIS89 4.9 40.6 1.0
CG A:MET70 5.0 35.4 1.0
CA A:MET70 5.0 30.8 1.0

Iron binding site 3 out of 3 in 4qck

Go back to Iron Binding Sites List in 4qck
Iron binding site 3 out of 3 in the Crystal Structure of 3-Ketosteroid-9-Alpha-Hydroxylase (Ksha) From M. Tuberculosis in Complex with 4-Androstene-3,17-Dione


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 3-Ketosteroid-9-Alpha-Hydroxylase (Ksha) From M. Tuberculosis in Complex with 4-Androstene-3,17-Dione within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe402

b:35.4
occ:1.00
 FE2 A:FES402 0.0 35.4 1.0
S2 A:FES402 2.2 38.7 1.0
S1 A:FES402 2.2 33.1 1.0
SG A:CYS86 2.3 33.2 1.0
SG A:CYS67 2.3 31.6 1.0
CB A:CYS67 2.8 36.4 1.0
FE1 A:FES402 2.9 36.7 1.0
CB A:CYS86 3.1 33.5 1.0
CB A:HIS69 4.1 36.9 1.0
CA A:CYS67 4.3 34.1 1.0
ND1 A:HIS69 4.3 31.7 1.0
N A:GLY72 4.4 37.7 1.0
CB A:PHE88 4.5 38.9 1.0
CA A:CYS86 4.5 38.0 1.0
CA A:GLY72 4.6 34.1 1.0
CG A:HIS69 4.7 34.4 1.0
CD2 A:LEU74 4.7 39.1 1.0
N A:HIS89 4.8 41.8 1.0
ND1 A:HIS89 4.8 37.0 1.0
N A:MET70 4.8 29.7 1.0
NE1 A:TRP93 4.9 31.4 1.0
C A:CYS67 4.9 33.6 1.0
CB A:TRP91 4.9 33.0 1.0
N A:HIS69 5.0 34.5 1.0

Reference:

J.S.Penfield, L.J.Worrall, N.C.Strynadka, L.D.Eltis. Substrate Specificities and Conformational Flexibility of 3-Ketosteroid 9 Alpha-Hydroxylases. J.Biol.Chem. V. 289 25523 2014.
ISSN: ISSN 0021-9258
PubMed: 25049233
DOI: 10.1074/JBC.M114.575886
Page generated: Mon Aug 5 08:43:37 2024

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