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Chlorine in PDB 2w71: Crystal Structure of Biotin Carboxylase From E. Coli in Complex with the Imidazole-Pyrimidine Inhibitor

Enzymatic activity of Crystal Structure of Biotin Carboxylase From E. Coli in Complex with the Imidazole-Pyrimidine Inhibitor

All present enzymatic activity of Crystal Structure of Biotin Carboxylase From E. Coli in Complex with the Imidazole-Pyrimidine Inhibitor:
6.3.4.14; 6.4.1.2;

Protein crystallography data

The structure of Crystal Structure of Biotin Carboxylase From E. Coli in Complex with the Imidazole-Pyrimidine Inhibitor, PDB code: 2w71 was solved by I.Mochalkin, J.R.Miller, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 83.05 / 1.99
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 80.664, 113.740, 121.786, 90.00, 90.00, 90.00
R / Rfree (%) 19.4 / 22.9

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Biotin Carboxylase From E. Coli in Complex with the Imidazole-Pyrimidine Inhibitor (pdb code 2w71). 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 Biotin Carboxylase From E. Coli in Complex with the Imidazole-Pyrimidine Inhibitor, PDB code: 2w71:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in 2w71

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Chlorine binding site 1 out of 6 in the Crystal Structure of Biotin Carboxylase From E. Coli in Complex with the Imidazole-Pyrimidine 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 Biotin Carboxylase From E. Coli in Complex with the Imidazole-Pyrimidine Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1447

b:27.0
occ:1.00
 O A:HOH2149 2.9 40.8 1.0
O A:HOH2252 3.2 22.7 1.0
N A:VAL295 3.4 21.3 1.0
NH2 A:ARG292 3.4 31.4 1.0
CG A:GLN294 3.6 25.0 1.0
NE A:ARG292 3.6 30.2 1.0
CG2 A:VAL295 3.6 21.6 1.0
CA A:GLN294 3.7 22.6 1.0
CB A:GLN294 3.7 23.0 1.0
NE2 A:GLN294 3.8 30.9 1.0
O A:HOH2213 3.9 46.1 1.0
CZ A:ARG292 4.0 31.6 1.0
CB A:TYR82 4.0 19.8 1.0
C A:GLN294 4.0 21.9 1.0
CB A:VAL295 4.2 21.0 1.0
CG A:TYR82 4.2 20.0 1.0
CD A:GLN294 4.2 29.4 1.0
CA A:VAL295 4.3 21.0 1.0
OE2 A:GLU296 4.5 22.6 1.0
CD1 A:TYR82 4.6 20.4 1.0
O A:ILE293 4.6 22.7 1.0
CD2 A:TYR82 4.7 19.7 1.0
O A:HOH2282 4.7 31.6 1.0
CD A:ARG292 4.8 26.1 1.0
N A:GLN294 4.9 22.2 1.0

Chlorine binding site 2 out of 6 in 2w71

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Chlorine binding site 2 out of 6 in the Crystal Structure of Biotin Carboxylase From E. Coli in Complex with the Imidazole-Pyrimidine 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 Biotin Carboxylase From E. Coli in Complex with the Imidazole-Pyrimidine Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1448

b:41.1
occ:1.00
 CL21 A:L231448 0.0 41.1 1.0
C17 A:L231448 1.8 40.7 1.0
C20 A:L231448 2.8 41.0 1.0
C15 A:L231448 2.8 39.4 1.0
C11 A:L231448 3.1 36.7 1.0
N7 A:L231448 3.3 33.9 1.0
O A:HOH2238 3.3 40.6 1.0
NE2 A:HIS209 3.6 26.4 1.0
C8 A:L231448 3.6 33.1 1.0
CD1 A:ILE287 3.6 22.5 1.0
CE1 A:HIS209 3.6 25.9 1.0
C12 A:L231448 3.8 32.1 1.0
CD2 A:HIS209 3.9 24.9 1.0
ND1 A:HIS209 3.9 24.2 1.0
C3 A:L231448 4.0 32.1 1.0
C22 A:L231448 4.1 40.4 1.0
C16 A:L231448 4.1 40.7 1.0
CG A:HIS209 4.1 24.5 1.0
OE1 A:GLU276 4.2 27.6 1.0
N4 A:L231448 4.4 31.6 1.0
CD2 A:LEU278 4.4 25.2 1.0
C18 A:L231448 4.6 40.5 1.0
C1 A:L231448 4.7 30.0 1.0
O A:GLY165 5.0 49.5 1.0

Chlorine binding site 3 out of 6 in 2w71

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Chlorine binding site 3 out of 6 in the Crystal Structure of Biotin Carboxylase From E. Coli in Complex with the Imidazole-Pyrimidine 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 Biotin Carboxylase From E. Coli in Complex with the Imidazole-Pyrimidine Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1448

b:43.0
occ:1.00
 CL19 A:L231448 0.0 43.0 1.0
C16 A:L231448 1.8 40.7 1.0
C15 A:L231448 2.8 39.4 1.0
C18 A:L231448 2.8 40.5 1.0
C11 A:L231448 3.0 36.7 1.0
CE1 A:HIS236 3.3 41.2 1.0
ND1 A:HIS236 3.4 40.6 1.0
N7 A:L231448 3.9 33.9 1.0
O A:HOH2096 3.9 43.9 1.0
C3 A:L231448 4.0 32.1 1.0
C17 A:L231448 4.1 40.7 1.0
C22 A:L231448 4.1 40.4 1.0
NE2 A:HIS236 4.5 42.0 1.0
C20 A:L231448 4.6 41.0 1.0
CG A:HIS236 4.6 38.4 1.0
CA A:GLY166 4.9 49.9 1.0
O A:GLY165 4.9 49.5 1.0

Chlorine binding site 4 out of 6 in 2w71

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Chlorine binding site 4 out of 6 in the Crystal Structure of Biotin Carboxylase From E. Coli in Complex with the Imidazole-Pyrimidine 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 Biotin Carboxylase From E. Coli in Complex with the Imidazole-Pyrimidine Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl1447

b:37.8
occ:1.00
 O C:HOH2185 3.0 40.8 1.0
NH2 C:ARG292 3.1 32.5 1.0
O C:HOH2188 3.2 27.2 1.0
N C:VAL295 3.2 22.3 1.0
CG2 C:VAL295 3.4 22.7 1.0
NE2 C:GLN294 3.4 35.5 1.0
CA C:GLN294 3.7 24.2 1.0
NE C:ARG292 3.7 30.6 1.0
CZ C:ARG292 3.8 32.7 1.0
CB C:GLN294 3.9 25.1 1.0
O C:HOH2187 3.9 40.6 1.0
C C:GLN294 3.9 23.3 1.0
CG C:GLN294 4.0 28.7 1.0
CB C:VAL295 4.0 21.6 1.0
CB C:TYR82 4.1 18.8 1.0
CA C:VAL295 4.2 21.8 1.0
CG C:TYR82 4.2 19.2 1.0
CD C:GLN294 4.2 33.6 1.0
O C:HOH2216 4.5 35.9 1.0
O C:ILE293 4.5 22.9 1.0
CD1 C:TYR82 4.5 19.3 1.0
OE2 C:GLU296 4.6 24.9 1.0
CD2 C:TYR82 4.6 18.7 1.0
N C:GLN294 4.9 23.7 1.0

Chlorine binding site 5 out of 6 in 2w71

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Chlorine binding site 5 out of 6 in the Crystal Structure of Biotin Carboxylase From E. Coli in Complex with the Imidazole-Pyrimidine Inhibitor


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 Biotin Carboxylase From E. Coli in Complex with the Imidazole-Pyrimidine Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl1448

b:51.1
occ:1.00
 CL21 C:L231448 0.0 51.1 1.0
C17 C:L231448 1.8 50.6 1.0
C20 C:L231448 2.7 50.6 1.0
C15 C:L231448 2.8 50.0 1.0
C11 C:L231448 3.1 48.8 1.0
N7 C:L231448 3.2 47.6 1.0
CD1 C:ILE287 3.4 27.7 1.0
NE2 C:HIS209 3.5 29.6 1.0
C8 C:L231448 3.6 47.0 1.0
CE1 C:HIS209 3.6 29.1 1.0
CD2 C:HIS209 3.8 28.6 1.0
C12 C:L231448 3.9 46.6 1.0
C3 C:L231448 3.9 47.2 1.0
ND1 C:HIS209 4.0 28.1 1.0
C22 C:L231448 4.1 50.6 1.0
C16 C:L231448 4.1 50.6 1.0
CG C:HIS209 4.1 27.7 1.0
OE1 C:GLU276 4.1 29.5 1.0
N4 C:L231448 4.3 46.4 1.0
CD2 C:LEU278 4.4 26.6 1.0
C1 C:L231448 4.5 45.5 1.0
C18 C:L231448 4.6 50.6 1.0
CG1 C:ILE287 4.9 26.8 1.0

Chlorine binding site 6 out of 6 in 2w71

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Chlorine binding site 6 out of 6 in the Crystal Structure of Biotin Carboxylase From E. Coli in Complex with the Imidazole-Pyrimidine Inhibitor


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 Biotin Carboxylase From E. Coli in Complex with the Imidazole-Pyrimidine Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl1448

b:51.8
occ:1.00
 CL19 C:L231448 0.0 51.8 1.0
C16 C:L231448 1.8 50.6 1.0
C18 C:L231448 2.7 50.6 1.0
C15 C:L231448 2.8 50.0 1.0
C11 C:L231448 3.1 48.8 1.0
NE2 C:HIS236 3.1 41.3 1.0
CD2 C:HIS236 3.1 40.5 1.0
CE1 C:HIS236 3.8 41.2 1.0
CG C:HIS236 3.8 39.0 1.0
N7 C:L231448 4.0 47.6 1.0
C22 C:L231448 4.1 50.6 1.0
O C:HOH2141 4.1 40.4 1.0
C17 C:L231448 4.1 50.6 1.0
C3 C:L231448 4.2 47.2 1.0
ND1 C:HIS236 4.2 40.8 1.0
CE C:MET169 4.4 69.0 1.0
C20 C:L231448 4.6 50.6 1.0
CA C:HIS236 4.7 36.6 1.0
CB C:HIS236 4.8 37.1 1.0
O C:GLY165 4.9 64.8 1.0
N C:HIS236 4.9 36.4 1.0
CA C:GLY166 5.0 66.2 1.0

Reference:

I.Mochalkin, J.R.Miller, L.S.Narasimhan, V.Thanabal, P.Erdman, P.Cox, J.V.Prasad, S.Lightle, M.Huband, K.Stover. Discovery of Antibacterial Biotin Carboxylase Inhibitors By Virtual Screening and Fragment-Based Approaches. Acs Chem.Biol. V. 4 473 2009.
ISSN: ISSN 1554-8929
PubMed: 19413326
DOI: 10.1021/CB9000102
Page generated: Sat Jul 20 12:35:53 2024

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