Chlorine in PDB 8ckn: Cytochrome P450 CYP143A1 (RV1785C) From Mycobacterium Tuberculosis

The structure of Cytochrome P450 CYP143A1 (RV1785C) From Mycobacterium Tuberculosis, PDB code: 8ckn was solved by I.R.Selvam, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	37.83 / 1.54
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	42.202, 48.734, 54.045, 112.09, 98.85, 109.11
R / Rfree (%)	16.4 / 19.4

The structure of Cytochrome P450 CYP143A1 (RV1785C) From Mycobacterium Tuberculosis also contains other interesting chemical elements:

Iron

(Fe)

1 atom

The binding sites of Chlorine atom in the Cytochrome P450 CYP143A1 (RV1785C) From Mycobacterium Tuberculosis (pdb code 8ckn). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 8 binding sites of Chlorine where determined in the Cytochrome P450 CYP143A1 (RV1785C) From Mycobacterium Tuberculosis, PDB code: 8ckn:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Chlorine binding site 1 out of 8 in the Cytochrome P450 CYP143A1 (RV1785C) From Mycobacterium Tuberculosis


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Cytochrome P450 CYP143A1 (RV1785C) From Mycobacterium Tuberculosis within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl504 b:13.0 occ:1.00 HH12 A:ARG93 2.6 26.2 1.0 H A:VAL105 2.8 13.9 1.0 HG3 A:GLN97 2.9 27.7 1.0 HA A:PRO104 3.0 19.8 1.0 HD2 A:PRO98 3.1 20.3 1.0 HH22 A:ARG93 3.2 36.7 1.0 HG23 A:VAL105 3.4 16.1 1.0 NH1 A:ARG93 3.4 21.8 1.0 HA A:GLN97 3.5 20.1 1.0 HD3 A:PRO98 3.6 20.3 1.0 HB3 A:ALA109 3.6 14.0 1.0 N A:VAL105 3.6 11.6 1.0 CG A:GLN97 3.8 23.1 1.0 HG2 A:GLN97 3.8 27.7 1.0 CD A:PRO98 3.8 16.9 1.0 NH2 A:ARG93 3.8 30.6 1.0 CA A:PRO104 3.9 16.5 1.0 HH11 A:ARG93 4.0 26.2 1.0 HG2 A:PRO102 4.0 39.5 1.0 CZ A:ARG93 4.1 30.0 1.0 HB1 A:ALA109 4.1 14.0 1.0 HB A:VAL105 4.1 10.4 1.0 C A:PRO104 4.3 14.1 1.0 CG2 A:VAL105 4.3 13.4 1.0 HZ A:PHE110 4.3 16.8 1.0 CB A:ALA109 4.3 11.7 1.0 CA A:GLN97 4.4 16.7 1.0 HB3 A:PRO104 4.4 16.0 1.0 CB A:GLN97 4.5 19.2 1.0 HE1 A:PHE110 4.5 13.1 1.0 CZ A:PHE110 4.5 14.0 1.0 O A:LEU103 4.5 17.5 1.0 HB2 A:GLN97 4.5 23.0 1.0 CB A:VAL105 4.6 8.7 1.0 HH21 A:ARG93 4.6 36.7 1.0 CB A:PRO104 4.6 13.4 1.0 CE1 A:PHE110 4.6 10.9 1.0 CA A:VAL105 4.6 9.8 1.0 HB2 A:PRO104 4.7 16.0 1.0 HG21 A:VAL105 4.7 16.1 1.0 HB2 A:ALA109 4.7 14.0 1.0 HE21 A:GLN97 4.7 34.8 1.0 N A:PRO98 4.8 13.4 1.0 HG2 A:PRO98 4.8 25.0 1.0 HD2 A:PRO102 4.8 55.8 1.0 CD A:GLN97 4.9 31.9 1.0 HG22 A:VAL105 4.9 16.1 1.0 N A:PRO104 4.9 15.3 1.0 CG A:PRO98 5.0 20.8 1.0 O A:ALA109 5.0 10.3 1.0 CG A:PRO102 5.0 32.9 1.0

Chlorine binding site 2 out of 8 in the Cytochrome P450 CYP143A1 (RV1785C) From Mycobacterium Tuberculosis


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Cytochrome P450 CYP143A1 (RV1785C) From Mycobacterium Tuberculosis within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl505 b:6.3 occ:0.64 CL A:CL505 0.0 6.3 0.6 CL A:CL505 1.9 6.8 0.4 HH21 A:ARG415 3.2 33.8 1.0 HH22 A:ARG415 3.4 33.8 1.0 NH2 A:ARG415 3.6 28.2 1.0 HB1 A:ALA393 4.7 16.8 1.0 CZ A:ARG415 4.9 25.2 1.0

Chlorine binding site 3 out of 8 in the Cytochrome P450 CYP143A1 (RV1785C) From Mycobacterium Tuberculosis


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Cytochrome P450 CYP143A1 (RV1785C) From Mycobacterium Tuberculosis within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl505 b:6.8 occ:0.36 CL A:CL505 0.0 6.8 0.4 CL A:CL505 1.9 6.3 0.6 HH22 A:ARG415 2.1 33.8 1.0 NH2 A:ARG415 2.7 28.2 1.0 HH21 A:ARG415 2.7 33.8 1.0 O A:HOH825 3.7 17.5 0.5 HB3 A:PRO413 3.7 11.6 1.0 CZ A:ARG415 4.0 25.2 1.0 HB2 A:PRO413 4.0 11.6 1.0 HH12 A:ARG415 4.2 19.6 1.0 CB A:PRO413 4.3 9.7 1.0 NH1 A:ARG415 4.5 16.4 1.0 HB1 A:ALA393 4.7 16.8 1.0 HG3 A:PRO413 4.7 14.1 1.0 HB2 A:ALA393 4.9 16.8 1.0 HE A:ARG415 5.0 32.4 1.0 HB3 A:ALA393 5.0 16.8 1.0

Chlorine binding site 4 out of 8 in the Cytochrome P450 CYP143A1 (RV1785C) From Mycobacterium Tuberculosis


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Cytochrome P450 CYP143A1 (RV1785C) From Mycobacterium Tuberculosis within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl506 b:20.7 occ:1.00 HD2 A:ARG401 2.4 36.9 1.0 HH11 A:ARG401 2.5 42.6 1.0 HD2 A:LYS410 2.6 27.0 1.0 O A:HOH916 2.9 27.2 1.0 HD3 A:LYS410 3.2 27.0 1.0 HB2 A:ARG401 3.2 15.6 1.0 NH1 A:ARG401 3.3 35.5 1.0 CD A:LYS410 3.3 22.5 1.0 CD A:ARG401 3.3 30.8 1.0 HG2 A:LYS410 3.7 18.6 1.0 HG3 A:ARG401 3.7 23.1 1.0 HH12 A:ARG401 3.8 42.6 1.0 HD3 A:ARG401 3.8 36.9 1.0 CG A:ARG401 3.9 19.3 1.0 CB A:ARG401 4.0 13.0 1.0 CG A:LYS410 4.1 15.5 1.0 CZ A:ARG401 4.2 55.5 1.0 NE A:ARG401 4.2 48.2 1.0 HZ2 A:LYS410 4.2 44.6 1.0 HB3 A:LYS410 4.3 13.4 1.0 CE A:LYS410 4.5 29.9 1.0 HB3 A:ARG401 4.6 15.6 1.0 NZ A:LYS410 4.7 37.2 1.0 HA A:ARG401 4.7 15.0 1.0 HZ3 A:LYS410 4.7 44.6 1.0 CB A:LYS410 4.8 11.2 1.0 HE3 A:LYS410 4.8 35.9 1.0 HG2 A:ARG401 4.8 23.1 1.0 HG3 A:LYS410 4.9 18.6 1.0 HE A:ARG401 5.0 57.8 1.0 CA A:ARG401 5.0 12.5 1.0

Chlorine binding site 5 out of 8 in the Cytochrome P450 CYP143A1 (RV1785C) From Mycobacterium Tuberculosis


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Cytochrome P450 CYP143A1 (RV1785C) From Mycobacterium Tuberculosis within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl507 b:17.2 occ:0.57 CL A:CL507 0.0 17.2 0.6 CL A:CL507 2.4 16.1 0.4 O A:HOH830 2.8 33.9 1.0 HH12 A:ARG139 2.9 33.6 1.0 HA3 A:GLY381 2.9 8.9 1.0 O A:HOH1009 3.6 38.1 1.0 HH22 A:ARG139 3.6 41.8 1.0 NH1 A:ARG139 3.7 28.0 1.0 HA A:LEU378 3.9 10.3 1.0 CA A:GLY381 3.9 7.5 1.0 HB3 A:PRO286 4.0 23.0 1.0 O A:THR377 4.0 9.9 1.0 HD23 A:LEU378 4.1 27.3 1.0 HD12 A:ILE289 4.1 11.6 1.0 HH11 A:ARG139 4.2 33.6 1.0 HA2 A:GLY381 4.2 8.9 1.0 H A:GLY381 4.3 8.8 1.0 HD13 A:ILE289 4.3 11.6 1.0 NH2 A:ARG139 4.3 34.9 1.0 O A:HOH612 4.4 47.3 1.0 HA A:PRO286 4.5 17.1 1.0 CZ A:ARG139 4.5 23.2 1.0 N A:GLY381 4.6 7.3 1.0 C A:GLY381 4.6 10.2 1.0 CD1 A:ILE289 4.7 9.7 1.0 C A:THR377 4.8 10.0 1.0 CA A:LEU378 4.8 8.6 1.0 HD3 A:PRO286 4.8 21.6 1.0 CB A:PRO286 4.8 19.1 1.0 H A:GLU382 4.9 12.1 1.0 HG2 A:GLU382 4.9 21.1 1.0 O A:HOH644 4.9 24.2 1.0 O A:LEU378 4.9 10.6 1.0 OE2 A:GLU382 5.0 21.0 1.0 N A:GLU382 5.0 10.1 1.0 HG21 A:ILE289 5.0 14.9 1.0 CD2 A:LEU378 5.0 22.8 1.0

Chlorine binding site 6 out of 8 in the Cytochrome P450 CYP143A1 (RV1785C) From Mycobacterium Tuberculosis


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Cytochrome P450 CYP143A1 (RV1785C) From Mycobacterium Tuberculosis within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl507 b:16.1 occ:0.43 CL A:CL507 0.0 16.1 0.4 CL A:CL507 2.4 17.2 0.6 HD3 A:PRO286 3.1 21.6 1.0 HA A:ASP284 3.2 20.4 1.0 HD12 A:ILE289 3.3 11.6 1.0 HA3 A:GLY381 3.4 8.9 1.0 O A:HOH1009 3.5 38.1 1.0 O A:HOH612 3.5 47.3 1.0 O A:HOH685 3.8 18.9 1.0 H A:ASN285 3.9 18.8 1.0 HA2 A:GLY381 3.9 8.9 1.0 CD A:PRO286 3.9 18.0 1.0 H A:ASP284 4.0 15.1 1.0 HB3 A:PRO286 4.0 23.0 1.0 CD1 A:ILE289 4.0 9.7 1.0 CA A:ASP284 4.0 17.0 1.0 HD11 A:ILE289 4.0 11.6 1.0 CA A:GLY381 4.1 7.5 1.0 HD13 A:ILE289 4.1 11.6 1.0 HA A:PRO286 4.1 17.1 1.0 N A:ASN285 4.2 15.7 1.0 N A:PRO286 4.3 15.1 1.0 HG3 A:PRO286 4.3 33.8 1.0 C A:ASP284 4.3 21.4 1.0 HD22 A:ASN385 4.3 25.8 0.5 N A:ASP284 4.4 12.6 1.0 CG A:PRO286 4.5 28.2 1.0 CB A:PRO286 4.5 19.1 1.0 CA A:PRO286 4.5 14.2 1.0 HH12 A:ARG139 4.5 33.6 1.0 HD2 A:PRO286 4.7 21.6 1.0 C A:GLY381 4.7 10.2 1.0 C A:ASN285 4.8 12.8 1.0 OD2 A:ASP284 4.9 55.2 1.0 O A:GLY381 4.9 10.3 1.0 ND2 A:ASN385 5.0 21.5 0.5

Chlorine binding site 7 out of 8 in the Cytochrome P450 CYP143A1 (RV1785C) From Mycobacterium Tuberculosis


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Cytochrome P450 CYP143A1 (RV1785C) From Mycobacterium Tuberculosis within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl508 b:26.0 occ:1.00 HG2 A:ARG152 3.1 20.3 1.0 O A:HOH819 3.2 27.5 0.5 O A:HOH870 3.5 28.4 1.0 HE A:ARG152 3.8 39.0 1.0 CG A:ARG152 4.0 16.9 1.0 HA A:ARG152 4.3 19.8 1.0 HB3 A:ARG152 4.3 18.1 1.0 NE A:ARG152 4.4 32.5 1.0 HD2 A:ARG152 4.5 25.3 1.0 CD A:ARG152 4.6 21.1 1.0 O A:HOH819 4.6 20.0 0.5 HG3 A:ARG152 4.6 20.3 1.0 CB A:ARG152 4.6 15.1 1.0 O A:HOH990 4.9 30.0 1.0 CA A:ARG152 5.0 16.5 1.0

Chlorine binding site 8 out of 8 in the Cytochrome P450 CYP143A1 (RV1785C) From Mycobacterium Tuberculosis


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Cytochrome P450 CYP143A1 (RV1785C) From Mycobacterium Tuberculosis within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl509 b:22.1 occ:1.00 HE1 A:TRP357 3.0 19.5 1.0 O A:HOH881 3.2 26.4 1.0 HH21 A:ARG85 3.4 21.0 1.0 HZ2 A:TRP357 3.4 25.3 1.0 NE1 A:TRP357 3.6 16.3 1.0 HH22 A:ARG85 3.9 21.0 1.0 NH2 A:ARG85 4.0 17.5 1.0 CZ2 A:TRP357 4.0 21.1 1.0 CE2 A:TRP357 4.1 17.2 1.0 CD1 A:TRP357 4.7 12.5 1.0 HD1 A:TRP357 4.9 15.0 1.0

I.R.Selvam, I.R.Selvam. N/A N/A.