Atomistry » Chlorine » PDB 3itd-3jpy » 3iw2
Atomistry »
  Chlorine »
    PDB 3itd-3jpy »
      3iw2 »

Chlorine in PDB 3iw2: Crystal Structure of Mycobacterium Tuberculosis Cytochrome P450 CYP125 in Complex with Econazole

Protein crystallography data

The structure of Crystal Structure of Mycobacterium Tuberculosis Cytochrome P450 CYP125 in Complex with Econazole, PDB code: 3iw2 was solved by K.J.Mclean, 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) 49.63 / 2.19
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 59.632, 86.016, 89.455, 90.00, 90.00, 90.00
R / Rfree (%) 16.1 / 23.7

Other elements in 3iw2:

The structure of Crystal Structure of Mycobacterium Tuberculosis Cytochrome P450 CYP125 in Complex with Econazole also contains other interesting chemical elements:

Iron (Fe) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Mycobacterium Tuberculosis Cytochrome P450 CYP125 in Complex with Econazole (pdb code 3iw2). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Crystal Structure of Mycobacterium Tuberculosis Cytochrome P450 CYP125 in Complex with Econazole, PDB code: 3iw2:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in 3iw2

Go back to Chlorine Binding Sites List in 3iw2
Chlorine binding site 1 out of 3 in the Crystal Structure of Mycobacterium Tuberculosis Cytochrome P450 CYP125 in Complex with Econazole


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Mycobacterium Tuberculosis Cytochrome P450 CYP125 in Complex with Econazole within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl665

b:35.4
occ:1.00
CL1 A:EKO665 0.0 35.4 1.0
CD1 A:EKO665 1.8 33.8 1.0
CG1 A:VAL263 2.7 25.8 1.0
CE1 A:EKO665 2.7 32.7 1.0
CG A:EKO665 2.9 32.9 1.0
O A:HOH694 3.2 52.5 1.0
O A:HOH597 3.3 21.6 1.0
CB3 A:EKO665 3.5 33.5 1.0
CB A:EKO665 3.5 33.5 1.0
OG A:SER217 3.5 27.8 1.0
O A:VAL263 4.0 17.5 1.0
CZ A:EKO665 4.0 33.0 1.0
CG A:MET200 4.0 28.2 1.0
CB2 A:EKO665 4.1 33.9 1.0
O A:EKO665 4.1 33.2 1.0
CB A:VAL263 4.1 19.8 1.0
CD4 A:EKO665 4.1 34.7 1.0
CD2 A:EKO665 4.1 31.9 1.0
CB A:SER217 4.3 23.4 1.0
CG2 A:EKO665 4.3 34.4 1.0
CG2 A:VAL267 4.3 18.1 1.0
C A:VAL263 4.3 18.0 1.0
CE2 A:EKO665 4.6 31.9 1.0
CG4 A:EKO665 4.6 34.5 1.0
CA A:VAL263 4.7 19.0 1.0
CD5 A:EKO665 4.7 35.4 1.0
SD A:MET200 4.7 26.9 1.0
CG2 A:VAL263 4.8 20.3 1.0
O A:MET200 4.9 23.6 1.0
CE4 A:EKO665 4.9 35.7 1.0

Chlorine binding site 2 out of 3 in 3iw2

Go back to Chlorine Binding Sites List in 3iw2
Chlorine binding site 2 out of 3 in the Crystal Structure of Mycobacterium Tuberculosis Cytochrome P450 CYP125 in Complex with Econazole


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Mycobacterium Tuberculosis Cytochrome P450 CYP125 in Complex with Econazole within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl665

b:29.2
occ:1.00
CL2 A:EKO665 0.0 29.2 1.0
CZ A:EKO665 1.7 33.0 1.0
CE2 A:EKO665 2.6 31.9 1.0
CE1 A:EKO665 2.7 32.7 1.0
CB A:VAL267 3.7 18.0 1.0
CG1 A:VAL267 3.9 16.9 1.0
CD2 A:EKO665 3.9 31.9 1.0
O A:MET264 3.9 16.6 1.0
CA A:MET264 4.0 17.4 0.5
CA A:MET264 4.0 16.2 0.5
CD2 A:LEU117 4.0 11.7 1.0
CD1 A:EKO665 4.0 33.8 1.0
CG A:MET264 4.1 14.7 0.5
CG2 A:VAL115 4.3 16.1 1.0
CG2 A:VAL267 4.3 18.1 1.0
C A:MET264 4.4 17.0 1.0
CG A:EKO665 4.5 32.9 1.0
CB A:MET264 4.5 17.0 0.5
CB A:MET264 4.5 15.8 0.5
CG A:MET264 4.7 17.8 0.5
N A:ALA268 4.7 15.2 1.0
CB A:VAL115 4.8 17.6 1.0
CG1 A:VAL115 4.8 13.5 1.0
SD A:MET264 4.9 16.8 0.5
CA A:VAL267 4.9 17.8 1.0
O A:VAL263 4.9 17.5 1.0
N A:MET264 5.0 17.9 1.0

Chlorine binding site 3 out of 3 in 3iw2

Go back to Chlorine Binding Sites List in 3iw2
Chlorine binding site 3 out of 3 in the Crystal Structure of Mycobacterium Tuberculosis Cytochrome P450 CYP125 in Complex with Econazole


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Mycobacterium Tuberculosis Cytochrome P450 CYP125 in Complex with Econazole within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl665

b:35.0
occ:1.00
CL3 A:EKO665 0.0 35.0 1.0
CZ2 A:EKO665 1.8 35.8 1.0
CE4 A:EKO665 2.7 35.7 1.0
CE3 A:EKO665 2.8 32.9 1.0
CA A:ALA218 3.6 22.1 1.0
N A:ALA218 3.7 21.8 1.0
C A:SER217 4.0 22.2 1.0
CD4 A:EKO665 4.0 34.7 1.0
CG2 A:ILE221 4.0 22.7 1.0
CB A:ALA218 4.1 19.8 1.0
CD3 A:EKO665 4.1 33.6 1.0
O A:SER217 4.2 22.2 1.0
CB A:SER217 4.4 23.4 1.0
CG2 A:EKO665 4.5 34.4 1.0
CB A:ILE221 4.8 22.3 1.0
CA A:SER217 4.8 23.0 1.0
C A:ALA218 4.9 22.0 1.0
O A:LYS214 4.9 27.4 1.0

Reference:

K.J.Mclean, P.Lafite, C.Levy, M.R.Cheesman, N.Mast, I.A.Pikuleva, D.Leys, A.W.Munro. The Structure of Mycobacterium Tuberculosis CYP125: Molecular Basis For Cholesterol Binding in A P450 Needed For Host Infection. J.Biol.Chem. V. 284 35524 2009.
ISSN: ISSN 0021-9258
PubMed: 19846552
DOI: 10.1074/JBC.M109.032706
Page generated: Fri Jul 11 06:37:36 2025

Last articles

Fe in 2YXO
Fe in 2YRS
Fe in 2YXC
Fe in 2YNM
Fe in 2YVJ
Fe in 2YP1
Fe in 2YU2
Fe in 2YU1
Fe in 2YQB
Fe in 2YOO
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy