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Chlorine in PDB 2v5a: Crystal Structure of Biotin Carboxylase From E.Coli in Complex with Potent Inhibitor 3

Enzymatic activity of Crystal Structure of Biotin Carboxylase From E.Coli in Complex with Potent Inhibitor 3

All present enzymatic activity of Crystal Structure of Biotin Carboxylase From E.Coli in Complex with Potent Inhibitor 3:
6.3.4.14;

Protein crystallography data

The structure of Crystal Structure of Biotin Carboxylase From E.Coli in Complex with Potent Inhibitor 3, PDB code: 2v5a 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) 80.32 / 2.31
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 84.315, 106.410, 122.184, 90.00, 90.00, 90.00
R / Rfree (%) 20 / 23.7

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Biotin Carboxylase From E.Coli in Complex with Potent Inhibitor 3 (pdb code 2v5a). 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 Biotin Carboxylase From E.Coli in Complex with Potent Inhibitor 3, PDB code: 2v5a:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 2v5a

Go back to Chlorine Binding Sites List in 2v5a
Chlorine binding site 1 out of 2 in the Crystal Structure of Biotin Carboxylase From E.Coli in Complex with Potent Inhibitor 3


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 Potent Inhibitor 3 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1448

b:24.8
occ:1.00
O A:HOH2125 3.2 25.3 1.0
N A:VAL295 3.3 23.8 1.0
NH2 A:ARG292 3.3 29.5 1.0
NE2 A:GLN294 3.4 28.3 1.0
NE A:ARG292 3.4 27.4 1.0
O A:HOH2062 3.4 33.8 1.0
CG2 A:VAL295 3.6 23.1 1.0
CB A:GLN294 3.6 25.4 1.0
CA A:GLN294 3.6 25.1 1.0
CZ A:ARG292 3.8 28.9 1.0
CG A:GLN294 3.8 26.9 1.0
CB A:TYR82 4.0 20.5 1.0
C A:GLN294 4.0 24.5 1.0
CD A:GLN294 4.1 28.6 1.0
O A:HOH2124 4.1 39.7 1.0
CB A:VAL295 4.2 22.9 1.0
CG A:TYR82 4.2 19.5 1.0
CA A:VAL295 4.3 23.0 1.0
O A:HOH2140 4.5 32.3 1.0
OE2 A:GLU296 4.5 21.7 1.0
CD2 A:TYR82 4.6 18.7 1.0
CD A:ARG292 4.6 26.9 1.0
CD1 A:TYR82 4.7 19.0 1.0
O A:ILE293 4.7 25.7 1.0
N A:GLN294 4.9 25.4 1.0

Chlorine binding site 2 out of 2 in 2v5a

Go back to Chlorine Binding Sites List in 2v5a
Chlorine binding site 2 out of 2 in the Crystal Structure of Biotin Carboxylase From E.Coli in Complex with Potent Inhibitor 3


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 Potent Inhibitor 3 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1446

b:34.5
occ:1.00
NH1 B:ARG292 2.8 32.4 1.0
O B:HOH2106 3.2 32.5 1.0
O B:HOH2092 3.2 29.8 1.0
N B:VAL295 3.3 23.5 1.0
CG2 B:VAL295 3.5 22.6 1.0
CZ B:ARG292 3.6 31.7 1.0
NH2 B:ARG292 3.7 30.8 1.0
CA B:GLN294 3.7 24.3 1.0
CB B:GLN294 3.9 24.1 1.0
CG B:GLN294 3.9 25.4 1.0
C B:GLN294 4.1 23.9 1.0
CB B:VAL295 4.1 23.1 1.0
CB B:TYR82 4.1 22.8 1.0
CG B:TYR82 4.3 22.6 1.0
CA B:VAL295 4.3 22.9 1.0
OE2 B:GLU296 4.4 25.0 1.0
OE1 B:GLN294 4.4 28.5 1.0
CD1 B:TYR82 4.6 22.1 1.0
CD B:GLN294 4.6 26.2 1.0
O B:ILE293 4.6 24.2 1.0
CD2 B:TYR82 4.7 21.9 1.0
NE B:ARG292 4.8 30.7 1.0
N B:GLN294 5.0 24.2 1.0

Reference:

J.R.Miller, S.Dunham, I.Mochalkin, C.Banotai, M.Bowman, S.Buist, B.Dunkle, D.Hanna, H.J.Harwood, M.D.Huband, A.Karnovsky, M.Kuhn, C.Limberakis, J.Y.Liu, S.Mehrens, W.T.Mueller, L.Narasimhan, A.Ogden, J.Ohren, J.V.Prasad, J.A.Shelly, L.Skerlos, M.Sulavik, V.H.Thomas, S.Vanderroest, L.Wang, Z.Wang, A.Whitton, T.Zhu, C.K.Stover. A Class of Selective Antibacterials Derived From A Protein Kinase Inhibitor Pharmacophore. Proc.Natl.Acad.Sci.Usa V. 106 1737 2009.
ISSN: ISSN 0027-8424
PubMed: 19164768
DOI: 10.1073/PNAS.0811275106
Page generated: Sat Jul 20 11:37:16 2024

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