Chlorine in PDB 8a9p: Crystal Structure of CYP142 From Mycobacterium Tuberculosis in Complex with A Fragment

Enzymatic activity of Crystal Structure of CYP142 From Mycobacterium Tuberculosis in Complex with A Fragment

All present enzymatic activity of Crystal Structure of CYP142 From Mycobacterium Tuberculosis in Complex with A Fragment:
1.14.15.28;

Protein crystallography data

The structure of Crystal Structure of CYP142 From Mycobacterium Tuberculosis in Complex with A Fragment, PDB code: 8a9p was solved by M.Snee, M.Katariya, C.Levy, D.Leys, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 42.56 / 1.63
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 55.395, 66.503, 129.516, 90, 90, 90
R / Rfree (%) 18.1 / 19.9

Other elements in 8a9p:

The structure of Crystal Structure of CYP142 From Mycobacterium Tuberculosis in Complex with A Fragment also contains other interesting chemical elements:

Iron (Fe) 1 atom
Bromine (Br) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of CYP142 From Mycobacterium Tuberculosis in Complex with A Fragment (pdb code 8a9p). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Crystal Structure of CYP142 From Mycobacterium Tuberculosis in Complex with A Fragment, PDB code: 8a9p:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 8a9p

Go back to Chlorine Binding Sites List in 8a9p
Chlorine binding site 1 out of 4 in the Crystal Structure of CYP142 From Mycobacterium Tuberculosis in Complex with A Fragment


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 CYP142 From Mycobacterium Tuberculosis in Complex with A Fragment within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl403

b:35.8
occ:1.00
 H A:ILE65 2.9 38.4 1.0
OD2 A:ASP77 3.0 37.2 1.0
HD12 A:ILE65 3.1 37.0 1.0
HD12 A:LEU72 3.1 62.0 1.0
HG13 A:ILE65 3.2 36.3 1.0
O A:HOH539 3.3 35.2 1.0
HG2 A:ARG66 3.4 39.0 1.0
O A:HOH569 3.4 48.4 1.0
H6 A:ENK402 3.4 44.3 1.0
OD1 A:ASP77 3.7 33.6 1.0
CD1 A:ILE65 3.7 30.9 1.0
HA2 A:GLY64 3.7 41.2 1.0
N A:ILE65 3.7 32.0 1.0
HD11 A:ILE65 3.8 37.0 1.0
CG A:ASP77 3.8 35.7 1.0
H A:ARG66 3.8 37.9 1.0
HD22 A:LEU163 3.9 47.7 1.0
CD1 A:LEU72 3.9 51.7 1.0
CG1 A:ILE65 3.9 30.3 1.0
HA3 A:GLY64 4.0 41.2 1.0
HD11 A:LEU72 4.0 62.0 1.0
H A:LEU72 4.1 50.2 1.0
HG A:LEU72 4.2 58.3 1.0
HA A:ALA71 4.2 47.7 1.0
H5 A:ENK402 4.2 45.1 1.0
C8 A:ENK402 4.2 36.9 1.0
CA A:GLY64 4.2 34.3 1.0
HD21 A:LEU163 4.3 47.7 1.0
O A:PRO70 4.3 42.1 1.0
CG A:ARG66 4.3 32.5 1.0
N A:ARG66 4.4 31.6 1.0
CD2 A:LEU163 4.5 39.8 1.0
HB2 A:ARG66 4.5 40.0 1.0
C A:GLY64 4.5 32.7 1.0
HB2 A:LEU72 4.5 51.4 1.0
HG12 A:ILE65 4.6 36.3 1.0
CG A:LEU72 4.6 48.6 1.0
HD13 A:ILE65 4.6 37.0 1.0
C7 A:ENK402 4.6 37.6 1.0
HD23 A:LEU163 4.6 47.7 1.0
HD13 A:LEU72 4.6 62.0 1.0
CA A:ILE65 4.6 31.9 1.0
HG3 A:ARG66 4.7 39.0 1.0
N A:LEU72 4.8 41.9 1.0
C A:ILE65 4.8 30.7 1.0
CB A:ARG66 4.9 33.4 1.0
HB2 A:GLN69 4.9 48.8 1.0
CB A:ILE65 4.9 29.4 1.0
HG23 A:ILE76 5.0 38.0 1.0

Chlorine binding site 2 out of 4 in 8a9p

Go back to Chlorine Binding Sites List in 8a9p
Chlorine binding site 2 out of 4 in the Crystal Structure of CYP142 From Mycobacterium Tuberculosis in Complex with A Fragment


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 CYP142 From Mycobacterium Tuberculosis in Complex with A Fragment within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl404

b:39.5
occ:1.00
 HZ2 A:LYS102 2.5 59.4 1.0
HH21 A:ARG98 2.5 64.0 1.0
O A:HOH762 2.6 49.3 1.0
HB2 A:LEU201 2.9 47.5 1.0
HZ3 A:LYS102 3.0 59.4 1.0
O A:HOH512 3.1 45.6 1.0
HG2 A:MET141 3.1 50.5 1.0
NZ A:LYS102 3.2 49.5 1.0
HA A:LEU201 3.2 48.0 1.0
N A:LEU201 3.3 43.1 1.0
H A:LEU201 3.3 51.6 1.0
HE3 A:MET141 3.3 55.6 1.0
NH2 A:ARG98 3.3 53.4 1.0
HB3 A:MET141 3.4 48.3 1.0
HA A:ASP200 3.5 55.5 1.0
CA A:LEU201 3.5 40.0 1.0
HA A:MET141 3.6 49.9 1.0
HE A:ARG98 3.6 66.1 1.0
CB A:LEU201 3.6 39.6 1.0
HZ1 A:LYS102 3.7 59.4 1.0
C A:ASP200 3.7 43.3 1.0
HH22 A:ARG98 3.8 64.0 1.0
HD13 A:LEU201 3.8 44.3 1.0
CG A:MET141 3.9 42.1 1.0
CB A:MET141 3.9 40.3 1.0
HE3 A:LYS102 4.1 55.7 1.0
CA A:ASP200 4.1 46.3 1.0
CE A:MET141 4.2 46.4 1.0
CA A:MET141 4.2 41.6 1.0
CE A:LYS102 4.2 46.5 1.0
HB3 A:LEU201 4.3 47.5 1.0
O A:ASP199 4.3 51.3 1.0
NE A:ARG98 4.3 55.1 1.0
CZ A:ARG98 4.3 56.3 1.0
O A:HOH723 4.4 48.6 1.0
O A:MET141 4.4 40.2 1.0
O A:ASP200 4.4 42.6 1.0
HD12 A:LEU201 4.4 44.3 1.0
CD1 A:LEU201 4.5 37.0 1.0
HE2 A:MET141 4.5 55.6 1.0
SD A:MET141 4.6 44.4 1.0
HG3 A:MET141 4.6 50.5 1.0
CG A:LEU201 4.7 38.3 1.0
HE2 A:LYS102 4.7 55.7 1.0
HB2 A:ASP200 4.7 55.5 1.0
C A:MET141 4.8 40.1 1.0
HB2 A:MET141 4.8 48.3 1.0
O A:HOH739 4.9 62.9 1.0
HE1 A:MET141 4.9 55.6 1.0
HD22 A:LEU201 4.9 46.1 1.0

Chlorine binding site 3 out of 4 in 8a9p

Go back to Chlorine Binding Sites List in 8a9p
Chlorine binding site 3 out of 4 in the Crystal Structure of CYP142 From Mycobacterium Tuberculosis in Complex with A Fragment


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 CYP142 From Mycobacterium Tuberculosis in Complex with A Fragment within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl405

b:38.7
occ:1.00
 H A:ASP79 2.5 41.3 1.0
HA A:MET78 3.2 41.7 1.0
N A:ASP79 3.3 34.5 1.0
HB3 A:ALA82 3.3 50.2 1.0
HB3 A:MET78 3.4 43.0 1.0
HG2 A:MET78 3.7 47.2 1.0
HB2 A:ASP79 3.7 44.7 1.0
O A:HOH642 3.8 45.4 1.0
O A:ASP79 3.8 37.3 1.0
CA A:MET78 3.8 34.8 1.0
HB2 A:ALA62 3.9 41.3 1.0
CB A:MET78 3.9 35.9 1.0
C A:MET78 4.1 35.5 1.0
CB A:ALA82 4.2 41.9 1.0
CA A:ASP79 4.3 36.9 1.0
CG A:MET78 4.3 39.4 1.0
HB1 A:ALA62 4.3 41.3 1.0
HB2 A:ALA82 4.4 50.2 1.0
CB A:ASP79 4.4 37.3 1.0
C A:ASP79 4.5 37.0 1.0
HB1 A:ALA82 4.5 50.2 1.0
CB A:ALA62 4.6 34.5 1.0
HE3 A:MET78 4.6 51.7 1.0
HE2 A:MET78 4.7 51.7 1.0
HB2 A:MET78 4.8 43.0 1.0
H A:HIS83 4.9 46.5 1.0
HG3 A:MET78 4.9 47.2 1.0
O A:ASP77 5.0 33.5 1.0
H A:ALA82 5.0 46.9 1.0

Chlorine binding site 4 out of 4 in 8a9p

Go back to Chlorine Binding Sites List in 8a9p
Chlorine binding site 4 out of 4 in the Crystal Structure of CYP142 From Mycobacterium Tuberculosis in Complex with A Fragment


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 CYP142 From Mycobacterium Tuberculosis in Complex with A Fragment within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl406

b:48.7
occ:1.00
 HG2 A:GLU385 2.7 44.8 1.0
HE A:ARG376 3.0 127.8 1.0
HA A:GLU385 3.1 39.9 1.0
O A:HOH636 3.2 34.7 1.0
HB2 A:ARG376 3.3 55.6 1.0
NE A:ARG376 3.4 106.5 1.0
HD2 A:ARG376 3.4 111.0 1.0
CG A:GLU385 3.6 37.3 1.0
HB3 A:GLU385 3.7 42.0 1.0
CD A:ARG376 3.8 92.5 1.0
CA A:GLU385 3.9 33.3 1.0
CB A:GLU385 4.0 35.0 1.0
CZ A:ARG376 4.0 100.5 1.0
HH21 A:ARG376 4.0 156.6 1.0
CB A:ARG376 4.2 46.4 1.0
HG3 A:GLU385 4.3 44.8 1.0
NH2 A:ARG376 4.3 130.5 1.0
CD A:GLU385 4.4 39.4 1.0
HG3 A:ARG376 4.4 90.4 1.0
CG A:ARG376 4.4 75.4 1.0
HH12 A:ARG236 4.4 45.9 1.0
HH11 A:ARG236 4.5 45.9 1.0
O A:GLU385 4.6 33.5 1.0
HB3 A:ARG376 4.6 55.6 1.0
HD3 A:ARG376 4.7 111.0 1.0
OE2 A:GLU385 4.7 44.9 1.0
C A:GLU385 4.8 34.1 1.0
NH1 A:ARG236 4.8 38.2 1.0
O A:LEU384 4.9 28.9 1.0
N A:GLU385 4.9 31.5 1.0
NH1 A:ARG376 4.9 121.8 1.0
HB2 A:GLU385 4.9 42.0 1.0
HA A:ARG376 4.9 47.1 1.0
HH22 A:ARG376 4.9 156.6 1.0

Reference:

M.Snee, M.Katariya. Crystal Structure of CYP142 From Mycobacterium Tuberculosis in Complex with A Fragment To Be Published.
Page generated: Tue Jul 30 06:32:18 2024

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