Chlorine in PDB 3r9c: Crystal Structure of Mycobacterium Smegmatis CYP164A2 with Econazole Bound

The structure of Crystal Structure of Mycobacterium Smegmatis CYP164A2 with Econazole Bound, PDB code: 3r9c was solved by C.R.J.Agnew, S.L.Kelly, R.L.Brady, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	70.16 / 2.14
Space group	P 2 21 21
Cell size a, b, c (Å), α, β, γ (°)	38.790, 85.790, 121.910, 90.00, 90.00, 90.00
R / Rfree (%)	20 / 23.2

The structure of Crystal Structure of Mycobacterium Smegmatis CYP164A2 with Econazole Bound also contains other interesting chemical elements:

Iron	(Fe)	1 atom
Sodium	(Na)	1 atom

The binding sites of Chlorine atom in the Crystal Structure of Mycobacterium Smegmatis CYP164A2 with Econazole Bound (pdb code 3r9c). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 6 binding sites of Chlorine where determined in the Crystal Structure of Mycobacterium Smegmatis CYP164A2 with Econazole Bound, PDB code: 3r9c:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in the Crystal Structure of Mycobacterium Smegmatis CYP164A2 with Econazole Bound


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 Smegmatis CYP164A2 with Econazole Bound within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl451 b:44.7 occ:1.00 CL2 A:ECL451 0.0 44.7 1.0 C11 A:ECL451 1.8 42.5 1.0 C13 A:ECL451 2.7 41.9 1.0 C9 A:ECL451 2.8 42.1 1.0 CB A:ALA95 3.6 36.8 1.0 CL4 A:ECL452 3.8 44.0 1.0 CA A:ALA95 3.8 35.6 1.0 CD2 A:LEU180 3.8 26.3 1.0 C2 A:ECL451 4.0 41.0 1.0 C10 A:ECL451 4.1 41.1 1.0 ND2 A:ASN251 4.2 29.7 1.0 O A:ALA95 4.3 35.4 1.0 CD1 A:LEU180 4.3 25.9 1.0 CG A:LEU180 4.5 24.7 1.0 C A:ALA95 4.6 35.1 1.0 C1 A:ECL451 4.6 40.1 1.0 CB A:LEU180 4.6 23.5 1.0 C14 A:ECL452 4.7 42.8 1.0 CD1 A:ILE255 4.8 21.1 1.0 N A:ALA95 5.0 35.2 1.0

Chlorine binding site 2 out of 6 in the Crystal Structure of Mycobacterium Smegmatis CYP164A2 with Econazole Bound


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 Smegmatis CYP164A2 with Econazole Bound within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl451 b:30.9 occ:1.00 CL4 A:ECL451 0.0 30.9 1.0 C14 A:ECL451 1.8 32.5 1.0 C15 A:ECL451 2.8 32.6 1.0 C5 A:ECL451 2.8 32.7 1.0 O A:LEU305 3.2 12.7 1.0 CG1 A:VAL303 3.5 11.9 1.0 CG1 A:VAL306 3.7 12.9 1.0 CG2 A:THR403 3.7 15.4 1.0 C16 A:ECL451 4.1 33.3 1.0 C21 A:ECL451 4.1 33.2 1.0 CA A:VAL306 4.2 13.6 1.0 O A:HOH531 4.2 46.3 1.0 C A:LEU305 4.3 13.1 1.0 CB A:VAL306 4.4 13.5 1.0 C17 A:ECL451 4.6 33.4 1.0 N A:VAL306 4.7 13.3 1.0 CB A:VAL303 4.9 11.7 1.0 CBA A:HEM450 5.0 18.8 1.0

Chlorine binding site 3 out of 6 in the Crystal Structure of Mycobacterium Smegmatis CYP164A2 with Econazole Bound


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 Smegmatis CYP164A2 with Econazole Bound within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl451 b:35.1 occ:1.00 CL8 A:ECL451 0.0 35.1 1.0 C16 A:ECL451 1.8 33.3 1.0 C15 A:ECL451 2.7 32.6 1.0 C17 A:ECL451 2.8 33.4 1.0 CHA A:HEM450 3.1 17.2 1.0 C20 A:ECL451 3.1 33.3 1.0 C3 A:ECL451 3.3 27.9 1.0 C4D A:HEM450 3.4 17.2 1.0 N1 A:ECL451 3.5 29.1 1.0 C1A A:HEM450 3.5 16.9 1.0 N19 A:ECL451 3.7 27.1 1.0 C3D A:HEM450 3.8 18.3 1.0 C19 A:ECL451 3.9 31.0 1.0 CBA A:HEM450 3.9 18.8 1.0 C7 A:ECL451 4.0 28.3 1.0 C14 A:ECL451 4.0 32.5 1.0 NA A:HEM450 4.1 16.3 1.0 CAD A:HEM450 4.1 19.1 1.0 C21 A:ECL451 4.1 33.2 1.0 ND A:HEM450 4.1 16.7 1.0 C6 A:ECL451 4.1 27.8 1.0 C2A A:HEM450 4.1 17.1 1.0 O20 A:ECL451 4.3 35.6 1.0 CAA A:HEM450 4.6 17.7 1.0 C5 A:ECL451 4.6 32.7 1.0 C8 A:ECL451 4.6 38.1 1.0 CD1 A:LEU252 4.6 20.0 1.0 C2D A:HEM450 4.8 17.9 1.0 FE A:HEM450 4.8 15.4 1.0 CD2 A:LEU252 4.8 18.9 1.0 CG A:LEU252 4.8 19.8 1.0 C1D A:HEM450 4.9 17.1 1.0 C4A A:HEM450 4.9 16.1 1.0 C3A A:HEM450 4.9 16.3 1.0

Chlorine binding site 4 out of 6 in the Crystal Structure of Mycobacterium Smegmatis CYP164A2 with Econazole Bound


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of Mycobacterium Smegmatis CYP164A2 with Econazole Bound within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl452 b:37.8 occ:1.00 CL2 A:ECL452 0.0 37.8 1.0 C11 A:ECL452 1.8 37.7 1.0 C9 A:ECL452 2.8 37.6 1.0 C13 A:ECL452 2.8 37.7 1.0 CB A:VAL112 3.6 24.6 1.0 CG2 A:VAL112 3.7 25.1 1.0 CD1 A:LEU367 3.7 19.0 1.0 CA A:ARG109 3.7 24.0 1.0 CG1 A:VAL112 3.9 24.0 1.0 O A:LEU108 3.9 23.9 1.0 CMD A:HEM450 3.9 18.4 1.0 CG A:ARG109 3.9 23.8 1.0 N A:ARG109 4.0 24.1 1.0 C10 A:ECL452 4.0 38.1 1.0 C2 A:ECL452 4.1 38.0 1.0 C A:LEU108 4.1 24.2 1.0 CB A:ARG109 4.5 24.1 1.0 C1 A:ECL452 4.6 38.4 1.0 CB A:LEU108 4.8 24.8 1.0 C A:ARG109 4.8 24.6 1.0 CG A:LEU367 4.8 17.8 1.0 CBD A:HEM450 4.8 20.7 1.0 O A:ARG109 4.9 24.3 1.0

Chlorine binding site 5 out of 6 in the Crystal Structure of Mycobacterium Smegmatis CYP164A2 with Econazole Bound


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Crystal Structure of Mycobacterium Smegmatis CYP164A2 with Econazole Bound within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl452 b:44.0 occ:1.00 CL4 A:ECL452 0.0 44.0 1.0 C14 A:ECL452 1.8 42.8 1.0 C5 A:ECL452 2.8 42.4 1.0 C15 A:ECL452 2.8 42.5 1.0 N A:ALA95 3.3 35.2 1.0 CA A:ALA95 3.4 35.6 1.0 C A:PRO94 3.5 34.8 1.0 CB A:ASN251 3.6 23.2 1.0 O A:PRO94 3.7 34.6 1.0 CB A:PRO94 3.8 34.9 1.0 CL2 A:ECL451 3.8 44.7 1.0 C9 A:ECL451 3.9 42.1 1.0 C11 A:ECL451 3.9 42.5 1.0 CG A:ASN251 3.9 26.6 1.0 CB A:ALA95 4.0 36.8 1.0 CA A:ALA248 4.0 18.0 1.0 C21 A:ECL452 4.1 41.7 1.0 ND2 A:ASN251 4.1 29.7 1.0 C16 A:ECL452 4.1 42.1 1.0 CG A:PRO94 4.1 35.8 1.0 O A:ALA248 4.3 17.6 1.0 CA A:PRO94 4.3 34.8 1.0 CB A:ALA248 4.4 18.2 1.0 C17 A:ECL452 4.6 41.5 1.0 OD1 A:ASN251 4.6 27.6 1.0 C A:ALA248 4.6 17.0 1.0 C10 A:ECL451 4.7 41.1 1.0 C13 A:ECL451 4.8 41.9 1.0 C A:ALA95 4.8 35.1 1.0 N A:ALA248 5.0 17.8 1.0 O A:ILE247 5.0 19.2 1.0

Chlorine binding site 6 out of 6 in the Crystal Structure of Mycobacterium Smegmatis CYP164A2 with Econazole Bound


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Crystal Structure of Mycobacterium Smegmatis CYP164A2 with Econazole Bound within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl452 b:42.7 occ:1.00 CL8 A:ECL452 0.0 42.7 1.0 C16 A:ECL452 1.8 42.1 1.0 C15 A:ECL452 2.8 42.5 1.0 C17 A:ECL452 2.8 41.5 1.0 C20 A:ECL452 3.0 40.6 1.0 O A:LEU98 3.4 31.7 1.0 C19 A:ECL452 3.5 40.5 1.0 CB A:LEU98 3.8 31.5 1.0 NH2 A:ARG73 4.0 63.8 1.0 C14 A:ECL452 4.1 42.8 1.0 C21 A:ECL452 4.1 41.7 1.0 C7 A:ECL452 4.2 40.5 1.0 C A:LEU98 4.2 31.8 1.0 O A:PRO94 4.3 34.6 1.0 N A:LEU98 4.3 31.8 1.0 N1 A:ECL452 4.3 40.6 1.0 CA A:LEU98 4.3 31.7 1.0 O20 A:ECL452 4.4 39.7 1.0 CD2 A:LEU98 4.4 31.8 1.0 CG A:LEU98 4.5 31.9 1.0 C5 A:ECL452 4.6 42.4 1.0 CD1 A:LEU100 4.6 32.0 1.0 C8 A:ECL452 4.7 38.7 1.0

C.R.Agnew, A.G.Warrilow, N.M.Burton, D.C.Lamb, S.L.Kelly, R.L.Brady. An Enlarged, Adaptable Active Site in CYP164 Family P450 Enzymes, the Sole P450 in Mycobacterium Leprae. Antimicrob.Agents Chemother. V. 56 391 2012.
ISSN: ISSN 0066-4804
PubMed: 22037849
DOI: 10.1128/AAC.05227-11