Chlorine in PDB 7qq7: Crystal Structure of CYP142 From Mycobacterium Tuberculosis in Complex with An Inhibitor at Partial Occupancy with Peg

Enzymatic activity of Crystal Structure of CYP142 From Mycobacterium Tuberculosis in Complex with An Inhibitor at Partial Occupancy with Peg

All present enzymatic activity of Crystal Structure of CYP142 From Mycobacterium Tuberculosis in Complex with An Inhibitor at Partial Occupancy with Peg:
1.14.15.28;

Protein crystallography data

The structure of Crystal Structure of CYP142 From Mycobacterium Tuberculosis in Complex with An Inhibitor at Partial Occupancy with Peg, PDB code: 7qq7 was solved by M.Snee, C.Levy, M.Kavanagh, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 50.80 / 1.60
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 55.308, 65.191, 128.409, 90, 90, 90
R / Rfree (%) 16.4 / 18.3

Other elements in 7qq7:

The structure of Crystal Structure of CYP142 From Mycobacterium Tuberculosis in Complex with An Inhibitor at Partial Occupancy with Peg also contains other interesting chemical elements:

Bromine (Br) 3 atoms
Iron (Fe) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of CYP142 From Mycobacterium Tuberculosis in Complex with An Inhibitor at Partial Occupancy with Peg (pdb code 7qq7). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of CYP142 From Mycobacterium Tuberculosis in Complex with An Inhibitor at Partial Occupancy with Peg, PDB code: 7qq7:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 7qq7

Go back to Chlorine Binding Sites List in 7qq7
Chlorine binding site 1 out of 2 in the Crystal Structure of CYP142 From Mycobacterium Tuberculosis in Complex with An Inhibitor at Partial Occupancy with Peg


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 An Inhibitor at Partial Occupancy with Peg within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1607

b:27.1
occ:1.00
H A:GLU319 2.5 22.1 1.0
HB2 A:GLU319 2.7 32.2 1.0
HA A:GLU317 2.9 21.7 1.0
HD2 A:PRO318 3.0 29.4 1.0
N A:GLU319 3.3 18.4 1.0
HG2 A:GLU317 3.5 45.3 1.0
CB A:GLU319 3.6 26.8 1.0
C A:GLU317 3.6 18.0 1.0
CA A:GLU317 3.6 18.1 1.0
N A:PRO318 3.7 19.1 1.0
CD A:PRO318 3.7 24.5 1.0
HG2 A:PRO318 3.8 30.8 1.0
HG2 A:GLU319 3.9 36.3 1.0
CA A:GLU319 3.9 19.0 1.0
HG3 A:GLU319 4.1 36.3 1.0
CG A:GLU319 4.1 30.2 1.0
HB3 A:GLU317 4.2 28.6 1.0
O A:GLU317 4.2 20.7 1.0
H A:LYS320 4.3 23.0 1.0
CG A:PRO318 4.3 25.6 1.0
CB A:GLU317 4.3 23.8 1.0
HB3 A:GLU319 4.3 32.2 1.0
CG A:GLU317 4.3 37.7 1.0
C A:PRO318 4.4 21.6 1.0
C A:GLU319 4.5 19.3 1.0
HD3 A:PRO318 4.5 29.4 1.0
CA A:PRO318 4.5 20.7 1.0
N A:LYS320 4.6 19.1 1.0
HA A:GLU319 4.8 22.9 1.0
HG3 A:GLU317 4.8 45.3 1.0
N A:GLU317 4.8 19.9 1.0
HH21 A:ARG25 4.9 55.3 0.5
HH22 A:ARG25 4.9 55.3 0.5
H A:GLU317 4.9 23.9 1.0

Chlorine binding site 2 out of 2 in 7qq7

Go back to Chlorine Binding Sites List in 7qq7
Chlorine binding site 2 out of 2 in the Crystal Structure of CYP142 From Mycobacterium Tuberculosis in Complex with An Inhibitor at Partial Occupancy with Peg


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 An Inhibitor at Partial Occupancy with Peg within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1608

b:37.4
occ:1.00
H A:GLU57 2.5 29.6 1.0
HB2 A:GLU57 2.6 31.8 1.0
HA A:GLN55 2.7 23.4 1.0
O A:HOH1884 3.3 44.4 1.0
N A:GLU57 3.3 24.7 1.0
HG3 A:GLU57 3.3 28.2 1.0
CA A:GLN55 3.4 19.5 1.0
HD2 A:PRO56 3.4 23.9 1.0
HB3 A:GLN55 3.4 26.3 1.0
H A:LEU58 3.4 24.7 1.0
C A:GLN55 3.4 15.9 1.0
CB A:GLU57 3.4 26.5 1.0
N A:PRO56 3.7 18.4 1.0
HG2 A:GLN55 3.8 26.6 1.0
CG A:GLU57 3.8 23.5 1.0
CB A:GLN55 3.8 21.9 1.0
CA A:GLU57 3.9 22.9 1.0
O A:GLN55 3.9 18.4 1.0
CD A:PRO56 4.0 19.9 1.0
N A:LEU58 4.1 20.6 1.0
HG2 A:PRO56 4.2 29.7 1.0
HB3 A:GLU57 4.2 31.8 1.0
CD A:GLU57 4.3 34.2 1.0
CG A:GLN55 4.3 22.2 1.0
C A:PRO56 4.4 21.2 1.0
C A:GLU57 4.4 26.3 1.0
OE1 A:GLU57 4.5 33.5 1.0
O A:ARG54 4.5 22.2 1.0
HB2 A:LEU58 4.6 26.1 1.0
N A:GLN55 4.6 20.8 1.0
CA A:PRO56 4.6 18.9 1.0
CG A:PRO56 4.6 24.7 1.0
HG2 A:GLU57 4.7 28.2 1.0
HB2 A:GLN55 4.7 26.3 1.0
HA A:GLU57 4.7 27.5 1.0
HB3 A:LEU58 4.7 26.1 1.0
HD3 A:PRO56 4.8 23.9 1.0
OE2 A:GLU57 5.0 32.8 1.0
HG3 A:GLN55 5.0 26.6 1.0

Reference:

M.Kavanagh, M.Snee. Crystal Structure of CYP142 From Mycobacterium Tuberculosis in Complex with An Inhibitor at Partial Occupancy with Peg To Be Published.
Page generated: Tue Apr 4 21:28:12 2023

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