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Chlorine in PDB 7r3u: Crystal Structure of CYP125 From Mycobacterium Tuberculosis in Complex with An Inhibitor

Enzymatic activity of Crystal Structure of CYP125 From Mycobacterium Tuberculosis in Complex with An Inhibitor

All present enzymatic activity of Crystal Structure of CYP125 From Mycobacterium Tuberculosis in Complex with An Inhibitor:
1.14.15.29;

Protein crystallography data

The structure of Crystal Structure of CYP125 From Mycobacterium Tuberculosis in Complex with An Inhibitor, PDB code: 7r3u was solved by M.Snee, M.Katariya, D.Leys, C.Levy, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 71.91 / 1.86
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 137.401, 68.704, 144.151, 90, 93.89, 90
R / Rfree (%) 19.3 / 22.3

Other elements in 7r3u:

The structure of Crystal Structure of CYP125 From Mycobacterium Tuberculosis in Complex with An Inhibitor also contains other interesting chemical elements:

Iron (Fe) 3 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of CYP125 From Mycobacterium Tuberculosis in Complex with An Inhibitor (pdb code 7r3u). 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 CYP125 From Mycobacterium Tuberculosis in Complex with An Inhibitor, PDB code: 7r3u:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 7r3u

Go back to Chlorine Binding Sites List in 7r3u
Chlorine binding site 1 out of 4 in the Crystal Structure of CYP125 From Mycobacterium Tuberculosis in Complex with An Inhibitor


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 CYP125 From Mycobacterium Tuberculosis in Complex with An Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl507

b:48.7
occ:1.00
 HH11 A:ARG361 2.2 42.8 1.0
H A:GLN352 2.6 53.3 1.0
NH1 A:ARG361 3.0 35.6 1.0
O A:HOH672 3.0 35.3 1.0
HA A:PHE351 3.1 43.3 1.0
HD3 A:ARG361 3.2 36.4 1.0
HH12 A:ARG361 3.2 42.8 1.0
HD1 A:PHE351 3.2 38.1 1.0
HG3 A:ARG361 3.3 36.9 1.0
N A:GLN352 3.5 44.3 1.0
HB3 A:GLN352 3.5 62.4 1.0
HG2 A:ARG361 3.8 36.9 1.0
CG A:ARG361 3.8 30.7 1.0
CD A:ARG361 3.9 30.3 1.0
HB3 A:PHE351 3.9 40.3 1.0
CA A:PHE351 3.9 36.1 1.0
CD1 A:PHE351 4.0 31.7 1.0
CZ A:ARG361 4.1 35.8 1.0
C A:PHE351 4.2 43.1 1.0
CB A:GLN352 4.2 51.9 1.0
CB A:PHE351 4.3 33.5 1.0
CA A:GLN352 4.4 51.3 1.0
O A:PRO363 4.4 29.0 1.0
HB2 A:GLN352 4.4 62.4 1.0
O A:GLN352 4.4 44.1 1.0
NE A:ARG361 4.4 30.2 1.0
HD2 A:PRO365 4.5 37.1 1.0
O A:VAL350 4.6 38.9 1.0
CG A:PHE351 4.7 32.0 1.0
HD2 A:ARG361 4.7 36.4 1.0
O A:HOH828 4.8 32.7 1.0
C A:GLN352 4.9 47.9 1.0
HA A:ASN364 5.0 30.3 1.0
HE1 A:PHE351 5.0 37.9 1.0

Chlorine binding site 2 out of 4 in 7r3u

Go back to Chlorine Binding Sites List in 7r3u
Chlorine binding site 2 out of 4 in the Crystal Structure of CYP125 From Mycobacterium Tuberculosis in Complex with An Inhibitor


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 CYP125 From Mycobacterium Tuberculosis in Complex with An Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl508

b:88.4
occ:1.00
 HD22 A:ASN102 2.7 43.6 1.0
O A:HOH813 3.3 39.2 1.0
ND2 A:ASN102 3.5 36.3 1.0
HB2 A:ASN102 3.6 43.2 1.0
HZ2 A:LYS61 3.6 78.3 1.0
O A:HOH855 3.8 49.1 1.0
HD21 A:ASN102 3.8 43.6 1.0
NZ A:LYS61 4.3 65.2 1.0
CG A:ASN102 4.4 34.6 1.0
CB A:ASN102 4.4 36.0 1.0
HZ3 A:LYS61 4.4 78.3 1.0
HZ1 A:LYS61 4.5 78.3 1.0
H A:ASN102 4.6 37.3 1.0
HB3 A:ASN102 4.8 43.2 1.0

Chlorine binding site 3 out of 4 in 7r3u

Go back to Chlorine Binding Sites List in 7r3u
Chlorine binding site 3 out of 4 in the Crystal Structure of CYP125 From Mycobacterium Tuberculosis in Complex with An Inhibitor


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 CYP125 From Mycobacterium Tuberculosis in Complex with An Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl509

b:44.0
occ:1.00
 H A:HIS66 2.2 35.4 1.0
O A:HOH798 2.9 44.7 1.0
HA A:PHE65 3.0 33.0 1.0
N A:HIS66 3.0 29.5 1.0
O A:HOH745 3.1 31.1 1.0
HD2 A:HIS66 3.4 42.6 1.0
HD1 A:PHE65 3.6 30.3 1.0
HB3 A:PHE65 3.6 37.9 1.0
HB2 A:HIS66 3.6 39.4 1.0
HB3 A:ASP67 3.7 39.9 1.0
CA A:PHE65 3.7 27.5 1.0
C A:PHE65 3.9 24.8 1.0
CA A:HIS66 3.9 30.9 1.0
C A:HIS66 4.0 31.7 1.0
O A:HOH715 4.1 42.4 1.0
CB A:PHE65 4.1 31.5 1.0
CB A:HIS66 4.2 32.8 1.0
CD2 A:HIS66 4.2 35.4 1.0
N A:ASP67 4.2 32.5 1.0
H A:ASP67 4.4 39.1 1.0
HH11 A:ARG106 4.4 42.0 1.0
CD1 A:PHE65 4.4 25.2 1.0
CB A:ASP67 4.5 33.2 1.0
O A:HIS66 4.5 30.0 1.0
CG A:HIS66 4.6 31.3 1.0
CG A:ASP67 4.6 29.5 1.0
HH12 A:ARG106 4.7 42.0 1.0
NH1 A:ARG106 4.7 35.0 1.0
OD1 A:ASN94 4.7 30.0 1.0
O A:GLY64 4.7 25.6 1.0
HA A:HIS66 4.8 37.1 1.0
OD2 A:ASP67 4.8 29.2 1.0
CG A:PHE65 4.8 28.0 1.0
CA A:ASP67 4.9 32.6 1.0
HD3 A:ARG106 4.9 44.1 1.0
HB2 A:PHE65 5.0 37.9 1.0
N A:PHE65 5.0 28.2 1.0

Chlorine binding site 4 out of 4 in 7r3u

Go back to Chlorine Binding Sites List in 7r3u
Chlorine binding site 4 out of 4 in the Crystal Structure of CYP125 From Mycobacterium Tuberculosis in Complex with An Inhibitor


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 CYP125 From Mycobacterium Tuberculosis in Complex with An Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl504

b:73.5
occ:1.00
 H C:ASN102 2.6 68.9 1.0
HA C:LYS101 3.1 73.4 1.0
HG2 C:LYS101 3.3 79.2 1.0
N C:ASN102 3.4 57.4 1.0
HB2 C:ASN102 3.6 73.0 1.0
HH22 C:ARG411 3.7 73.8 1.0
HD22 C:ASN102 3.7 69.3 1.0
O C:HOH718 3.7 63.4 1.0
O C:HOH646 3.8 51.7 1.0
ND2 C:ASN102 3.9 57.7 1.0
CA C:LYS101 3.9 61.1 1.0
CG C:ASN102 4.1 55.1 1.0
CG C:LYS101 4.1 66.0 1.0
C C:LYS101 4.2 58.2 1.0
CB C:ASN102 4.2 60.8 1.0
HD21 C:ASN102 4.2 69.3 1.0
HB3 C:LYS101 4.2 71.6 1.0
HH12 C:ARG411 4.3 71.8 1.0
CB C:LYS101 4.3 59.6 1.0
CA C:ASN102 4.4 60.0 1.0
HG3 C:LYS101 4.5 79.2 1.0
NH2 C:ARG411 4.5 61.4 1.0
OD1 C:ASN102 4.8 56.1 1.0
H C:ASP103 4.8 74.5 1.0
O C:PHE100 4.9 50.6 1.0
HH21 C:ARG411 5.0 73.8 1.0

Reference:

M.Snee, M.Katariya. Crystal Structure of CYP125 From Mycobacterium Tuberculosis in Complex with An Inhibitor To Be Published.
Page generated: Tue Jul 30 03:28:47 2024

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