Atomistry » Iron » PDB 4q4u-4r21 » 4qck
Atomistry »
  Iron »
    PDB 4q4u-4r21 »
      4qck »

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

Last articles

Zn in 9JYW
Zn in 9IR4
Zn in 9IR3
Zn in 9GMX
Zn in 9GMW
Zn in 9JEJ
Zn in 9ERF
Zn in 9ERE
Zn in 9EGV
Zn in 9EGW
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy