Atomistry » Iron » PDB 5lg8-5m26 » 5li7
Atomistry »
  Iron »
    PDB 5lg8-5m26 »
      5li7 »

Iron in PDB 5li7: Crystal Structure of Mycobacterium Tuberculosis CYP126A1 in Complex with 1-(3-(1H-Imidazol-1-Yl)Propyl)-3-((3S,5S,7S)-Adamantan-1-Yl)Urea

Protein crystallography data

The structure of Crystal Structure of Mycobacterium Tuberculosis CYP126A1 in Complex with 1-(3-(1H-Imidazol-1-Yl)Propyl)-3-((3S,5S,7S)-Adamantan-1-Yl)Urea, PDB code: 5li7 was solved by C.Levy, A.W.Munro, D.Leys, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 57.31 / 1.58
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 59.250, 69.910, 226.140, 90.00, 90.00, 90.00
R / Rfree (%) 17 / 20.3

Iron Binding Sites:

The binding sites of Iron atom in the Crystal Structure of Mycobacterium Tuberculosis CYP126A1 in Complex with 1-(3-(1H-Imidazol-1-Yl)Propyl)-3-((3S,5S,7S)-Adamantan-1-Yl)Urea (pdb code 5li7). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Crystal Structure of Mycobacterium Tuberculosis CYP126A1 in Complex with 1-(3-(1H-Imidazol-1-Yl)Propyl)-3-((3S,5S,7S)-Adamantan-1-Yl)Urea, PDB code: 5li7:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 5li7

Go back to Iron Binding Sites List in 5li7
Iron binding site 1 out of 2 in the Crystal Structure of Mycobacterium Tuberculosis CYP126A1 in Complex with 1-(3-(1H-Imidazol-1-Yl)Propyl)-3-((3S,5S,7S)-Adamantan-1-Yl)Urea


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 Mycobacterium Tuberculosis CYP126A1 in Complex with 1-(3-(1H-Imidazol-1-Yl)Propyl)-3-((3S,5S,7S)-Adamantan-1-Yl)Urea within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe501

b:9.1
occ:1.00
FE A:HEM501 0.0 9.1 1.0
NC A:HEM501 2.0 6.2 1.0
N10 A:6XD502 2.0 11.8 1.0
NA A:HEM501 2.0 6.7 1.0
ND A:HEM501 2.0 7.2 1.0
NB A:HEM501 2.1 7.8 1.0
SG A:CYS363 2.4 11.2 1.0
C4C A:HEM501 3.0 7.8 1.0
C09 A:6XD502 3.0 20.2 1.0
C1D A:HEM501 3.0 7.6 1.0
C1B A:HEM501 3.0 6.2 1.0
C4A A:HEM501 3.1 6.4 1.0
C11 A:6XD502 3.1 18.0 1.0
C4D A:HEM501 3.1 7.8 1.0
C1C A:HEM501 3.1 8.5 1.0
C1A A:HEM501 3.1 6.9 1.0
C4B A:HEM501 3.2 8.8 1.0
CHD A:HEM501 3.4 7.9 1.0
CHA A:HEM501 3.4 6.6 1.0
CHB A:HEM501 3.4 5.5 1.0
CHC A:HEM501 3.5 7.5 1.0
CB A:CYS363 3.5 8.5 1.0
CA A:CYS363 4.1 7.8 1.0
N08 A:6XD502 4.2 16.8 1.0
C12 A:6XD502 4.2 20.5 1.0
C3D A:HEM501 4.2 7.8 1.0
C2C A:HEM501 4.3 11.0 1.0
C2D A:HEM501 4.3 8.3 1.0
C3A A:HEM501 4.3 7.1 1.0
C3C A:HEM501 4.3 9.0 1.0
C2B A:HEM501 4.3 8.7 1.0
C3B A:HEM501 4.3 9.1 1.0
C2A A:HEM501 4.3 7.8 1.0
N A:GLY365 4.7 8.7 1.0
C A:CYS363 4.8 8.6 1.0
N A:LEU364 4.8 8.8 1.0
CB A:ALA253 5.0 15.8 1.0

Iron binding site 2 out of 2 in 5li7

Go back to Iron Binding Sites List in 5li7
Iron binding site 2 out of 2 in the Crystal Structure of Mycobacterium Tuberculosis CYP126A1 in Complex with 1-(3-(1H-Imidazol-1-Yl)Propyl)-3-((3S,5S,7S)-Adamantan-1-Yl)Urea


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 Mycobacterium Tuberculosis CYP126A1 in Complex with 1-(3-(1H-Imidazol-1-Yl)Propyl)-3-((3S,5S,7S)-Adamantan-1-Yl)Urea within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe501

b:13.4
occ:1.00
FE B:HEM501 0.0 13.4 1.0
NC B:HEM501 2.0 12.6 1.0
N10 B:6XD502 2.0 17.9 1.0
NA B:HEM501 2.0 12.6 1.0
NB B:HEM501 2.0 14.4 1.0
ND B:HEM501 2.1 14.3 1.0
SG B:CYS363 2.3 13.5 1.0
C09 B:6XD502 2.9 24.6 1.0
C4B B:HEM501 3.0 12.7 1.0
C4D B:HEM501 3.0 12.8 1.0
C1C B:HEM501 3.0 13.9 1.0
C1A B:HEM501 3.0 11.7 1.0
C4C B:HEM501 3.1 11.9 1.0
C4A B:HEM501 3.1 13.4 1.0
C1B B:HEM501 3.1 12.7 1.0
C1D B:HEM501 3.1 14.0 1.0
C11 B:6XD502 3.1 26.8 1.0
CHC B:HEM501 3.4 13.4 1.0
CB B:CYS363 3.4 14.3 1.0
CHA B:HEM501 3.4 12.1 1.0
CHB B:HEM501 3.4 12.8 1.0
CHD B:HEM501 3.5 13.1 1.0
CA B:CYS363 4.0 13.5 1.0
N08 B:6XD502 4.1 22.8 1.0
C12 B:6XD502 4.2 23.5 1.0
C2B B:HEM501 4.2 15.9 1.0
C2C B:HEM501 4.2 14.7 1.0
C3B B:HEM501 4.3 13.3 1.0
C2D B:HEM501 4.3 12.8 1.0
C3A B:HEM501 4.3 10.5 1.0
C3D B:HEM501 4.3 12.7 1.0
C3C B:HEM501 4.3 15.7 1.0
C2A B:HEM501 4.3 11.4 1.0
N B:GLY365 4.7 14.1 1.0
C B:CYS363 4.7 15.0 1.0
N B:LEU364 4.8 14.8 0.5
N B:LEU364 4.9 14.4 0.5
CB B:ALA253 4.9 22.1 1.0

Reference:

J.T.Chenge, L.V.Duyet, S.Swami, K.J.Mclean, M.E.Kavanagh, A.G.Coyne, S.E.Rigby, M.R.Cheesman, H.M.Girvan, C.W.Levy, B.Rupp, J.P.Von Kries, C.Abell, D.Leys, A.W.Munro. Structural Characterization and Ligand/Inhibitor Identification Provide Functional Insights Into the Mycobacterium Tuberculosis Cytochrome P450 CYP126A1. J. Biol. Chem. V. 292 1310 2017.
ISSN: ESSN 1083-351X
PubMed: 27932461
DOI: 10.1074/JBC.M116.748822
Page generated: Sun Dec 13 16:07:12 2020

Last articles

Zn in 8WB0
Zn in 8WAX
Zn in 8WAU
Zn in 8WAZ
Zn in 8WAY
Zn in 8WAV
Zn in 8WAW
Zn in 8WAT
Zn in 8W7M
Zn in 8WD3
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy