Chlorine in PDB 3kw4: Crystal Structure of Cytochrome 2B4 in Complex with the Anti-Platelet Drug Ticlopidine

All present enzymatic activity of Crystal Structure of Cytochrome 2B4 in Complex with the Anti-Platelet Drug Ticlopidine:
1.14.14.1;

The structure of Crystal Structure of Cytochrome 2B4 in Complex with the Anti-Platelet Drug Ticlopidine, PDB code: 3kw4 was solved by S.C.Gay, K.Maekawa, A.G.Roberts, W.-X.Hong, Q.Zhang, C.D.Stout, J.R.Halpert, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	68.54 / 2.67
Space group	P 32 2 1
Cell size a, b, c (Å), α, β, γ (°)	93.500, 93.500, 137.070, 90.00, 90.00, 120.00
R / Rfree (%)	19.5 / 25.3

The structure of Crystal Structure of Cytochrome 2B4 in Complex with the Anti-Platelet Drug Ticlopidine also contains other interesting chemical elements:

Iron

(Fe)

1 atom

The binding sites of Chlorine atom in the Crystal Structure of Cytochrome 2B4 in Complex with the Anti-Platelet Drug Ticlopidine (pdb code 3kw4). 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 Cytochrome 2B4 in Complex with the Anti-Platelet Drug Ticlopidine, PDB code: 3kw4:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Cytochrome 2B4 in Complex with the Anti-Platelet Drug Ticlopidine


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 Cytochrome 2B4 in Complex with the Anti-Platelet Drug Ticlopidine within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl600 b:69.6 occ:0.47 CL1 A:TIC600 0.0 69.6 0.5 C8 A:TIC600 1.6 64.6 0.5 C10 A:TIC600 1.7 65.4 0.5 C4 A:TIC600 1.8 66.9 0.5 C2 A:TIC600 1.9 77.4 0.5 C12 A:TIC600 2.7 65.8 0.5 C7 A:TIC600 2.8 67.5 0.5 C9 A:TIC600 2.9 66.0 0.5 C6 A:TIC600 3.1 68.4 0.5 C5 A:TIC600 3.1 68.2 0.5 O A:ALA298 3.3 59.6 1.0 N1 A:TIC600 3.4 69.5 0.5 CA A:ALA298 3.4 61.4 1.0 CB A:ALA298 3.4 59.1 1.0 N1 A:TIC600 3.4 69.1 0.5 NA A:HEM500 3.6 46.9 1.0 FE A:HEM500 3.8 50.0 1.0 C A:ALA298 3.8 56.5 1.0 C14 A:TIC600 4.0 68.5 0.5 S1 A:TIC600 4.0 78.2 0.5 C11 A:TIC600 4.0 71.0 0.5 C4A A:HEM500 4.0 46.9 1.0 NB A:HEM500 4.0 41.2 1.0 C1 A:TIC600 4.1 67.1 0.5 CD1 A:ILE363 4.1 53.8 1.0 C1A A:HEM500 4.1 48.3 1.0 OG1 A:THR302 4.1 59.7 1.0 C3 A:TIC600 4.2 79.9 0.5 ND A:HEM500 4.3 44.9 1.0 C1 A:TIC600 4.3 67.7 0.5 C1B A:HEM500 4.4 48.6 1.0 CHB A:HEM500 4.4 48.9 1.0 C6 A:TIC600 4.4 74.0 0.5 C2 A:TIC600 4.5 70.4 0.5 C13 A:TIC600 4.5 73.0 0.5 CHA A:HEM500 4.5 50.2 1.0 C4D A:HEM500 4.6 47.8 1.0 NC A:HEM500 4.7 51.3 1.0 N A:ALA298 4.7 55.0 1.0 C3A A:HEM500 4.8 47.9 1.0 C2A A:HEM500 4.8 50.2 1.0 O A:PHE297 4.9 65.5 1.0 C4B A:HEM500 4.9 41.5 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Cytochrome 2B4 in Complex with the Anti-Platelet Drug Ticlopidine


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 Cytochrome 2B4 in Complex with the Anti-Platelet Drug Ticlopidine within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl600 b:71.5 occ:0.53 CL1 A:TIC600 0.0 71.5 0.5 C3 A:TIC600 0.7 70.0 0.5 C10 A:TIC600 1.7 68.0 0.5 C1 A:TIC600 1.8 67.7 0.5 C5 A:TIC600 1.8 67.7 0.5 C12 A:TIC600 2.6 67.3 0.5 C7 A:TIC600 2.7 67.5 0.5 S1 A:TIC600 2.9 67.6 0.5 C4 A:TIC600 2.9 68.7 0.5 C3 A:TIC600 3.0 79.9 0.5 N1 A:TIC600 3.0 69.1 0.5 CZ A:PHE297 3.1 57.7 1.0 C6 A:TIC600 3.1 74.0 0.5 CE2 A:PHE297 3.2 62.6 1.0 C1 A:TIC600 3.5 67.1 0.5 C2 A:TIC600 3.5 70.4 0.5 C6 A:TIC600 3.7 68.4 0.5 N1 A:TIC600 3.7 69.5 0.5 CE1 A:PHE297 3.8 60.7 1.0 C5 A:TIC600 3.9 68.2 0.5 C11 A:TIC600 3.9 71.0 0.5 C14 A:TIC600 3.9 66.5 0.5 CD2 A:PHE297 4.0 65.4 1.0 C11 A:TIC600 4.0 69.5 0.5 C7 A:TIC600 4.0 67.5 0.5 C8 A:TIC600 4.1 69.5 0.5 C9 A:TIC600 4.1 69.1 0.5 CD1 A:PHE206 4.2 61.3 1.0 CE1 A:PHE206 4.2 64.7 1.0 C13 A:TIC600 4.4 69.8 0.5 C2 A:TIC600 4.5 77.4 0.5 C4 A:TIC600 4.5 66.9 0.5 CG2 A:ILE209 4.5 51.9 1.0 CD1 A:PHE297 4.5 57.2 1.0 CG A:PHE297 4.6 58.9 1.0 CD1 A:ILE209 4.7 44.6 1.0 O A:PHE297 4.8 65.5 1.0 C13 A:TIC600 4.9 73.0 0.5 S1 A:TIC600 4.9 78.2 0.5

S.C.Gay, A.G.Roberts, K.Maekawa, J.C.Talakad, W.X.Hong, Q.Zhang, C.D.Stout, J.R.Halpert. Structures of Cytochrome P450 2B4 Complexed with the Antiplatelet Drugs Ticlopidine and Clopidogrel. Biochemistry V. 49 8709 2010.
ISSN: ISSN 0006-2960
PubMed: 20815363
DOI: 10.1021/BI100914Z