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Chlorine in PDB 3me6: Crystal Structure of Cytochrome 2B4 in Complex with the Anti-Platelet Drug Clopidogrel

Enzymatic activity of Crystal Structure of Cytochrome 2B4 in Complex with the Anti-Platelet Drug Clopidogrel

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

Protein crystallography data

The structure of Crystal Structure of Cytochrome 2B4 in Complex with the Anti-Platelet Drug Clopidogrel, PDB code: 3me6 was solved by S.C.Gay, A.G.Roberts, K.Maekawa, J.C.Talakad, 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) 76.75 / 3.10
Space group P 3
Cell size a, b, c (Å), α, β, γ (°) 234.490, 234.490, 57.320, 90.00, 90.00, 120.00
R / Rfree (%) 17.8 / 23.4

Other elements in 3me6:

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

Iron (Fe) 4 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Cytochrome 2B4 in Complex with the Anti-Platelet Drug Clopidogrel (pdb code 3me6). 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 Cytochrome 2B4 in Complex with the Anti-Platelet Drug Clopidogrel, PDB code: 3me6:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 3me6

Go back to Chlorine Binding Sites List in 3me6
Chlorine binding site 1 out of 4 in the Crystal Structure of Cytochrome 2B4 in Complex with the Anti-Platelet Drug Clopidogrel


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 Clopidogrel within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl501

b:99.3
occ:1.00
 CL1 A:CGE501 0.0 99.3 1.0
CAP A:CGE501 1.8 97.8 1.0
CAS A:CGE501 2.7 97.9 1.0
CAG A:CGE501 2.8 98.1 1.0
CA A:CGE501 2.8 97.9 1.0
CAA A:CGE501 3.4 97.2 1.0
N A:CGE501 3.6 97.7 1.0
CG2 A:VAL367 3.6 41.2 1.0
C A:CGE501 3.8 97.9 1.0
CAR A:CGE501 3.9 96.5 1.0
CAQ A:CGE501 4.0 96.7 1.0
CAH A:CGE501 4.0 98.3 1.0
OAM A:CGE501 4.1 98.0 1.0
CAL A:CGE501 4.1 97.8 1.0
CAD A:CGE501 4.1 98.9 1.0
CAJ A:CGE501 4.1 96.8 1.0
CG1 A:VAL367 4.1 40.9 1.0
CAK A:CGE501 4.3 97.5 1.0
CG2 A:ILE114 4.5 27.4 1.0
CB A:VAL367 4.5 41.3 1.0
CAE A:CGE501 4.6 98.5 1.0
CAI A:CGE501 4.6 94.2 1.0
CD1 A:ILE114 4.6 34.5 1.0
SAN A:CGE501 4.7 95.4 1.0
O A:CGE501 4.9 97.9 1.0

Chlorine binding site 2 out of 4 in 3me6

Go back to Chlorine Binding Sites List in 3me6
Chlorine binding site 2 out of 4 in the Crystal Structure of Cytochrome 2B4 in Complex with the Anti-Platelet Drug Clopidogrel


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 Clopidogrel within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl501

b:0.4
occ:1.00
 CL1 B:CGE501 0.0 0.4 1.0
CAP B:CGE501 1.8 0.7 1.0
CAS B:CGE501 2.7 0.7 1.0
CAG B:CGE501 2.8 0.1 1.0
CA B:CGE501 2.8 0.6 1.0
CAA B:CGE501 3.4 0.6 1.0
N B:CGE501 3.5 0.5 1.0
CAR B:CGE501 3.8 99.6 1.0
CAQ B:CGE501 3.8 0.2 1.0
C B:CGE501 3.9 0.5 1.0
CG2 B:VAL367 4.0 41.3 1.0
CAH B:CGE501 4.0 0.1 1.0
CAJ B:CGE501 4.0 0.5 1.0
CAD B:CGE501 4.1 0.3 1.0
OAM B:CGE501 4.1 0.2 1.0
CAL B:CGE501 4.1 0.7 1.0
CAK B:CGE501 4.3 0.3 1.0
CAI B:CGE501 4.4 97.4 1.0
CG1 B:VAL367 4.4 39.2 1.0
SAN B:CGE501 4.4 97.2 1.0
CG2 B:ILE114 4.5 25.7 1.0
CAE B:CGE501 4.6 0.2 1.0
CZ B:PHE115 4.6 31.5 1.0
CAF B:CGE501 4.7 96.6 1.0
CD1 B:ILE114 4.8 30.2 1.0
CB B:VAL367 4.9 41.4 1.0

Chlorine binding site 3 out of 4 in 3me6

Go back to Chlorine Binding Sites List in 3me6
Chlorine binding site 3 out of 4 in the Crystal Structure of Cytochrome 2B4 in Complex with the Anti-Platelet Drug Clopidogrel


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 Cytochrome 2B4 in Complex with the Anti-Platelet Drug Clopidogrel within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl501

b:0.4
occ:1.00
 CL1 C:CGE501 0.0 0.4 1.0
CAP C:CGE501 1.8 0.1 1.0
CAS C:CGE501 2.7 0.0 1.0
CAG C:CGE501 2.8 0.5 1.0
CA C:CGE501 2.9 0.0 1.0
CAA C:CGE501 3.2 0.4 1.0
N C:CGE501 3.7 0.9 1.0
CG2 C:VAL367 3.7 43.4 1.0
C C:CGE501 3.9 0.0 1.0
CAR C:CGE501 3.9 98.5 1.0
OAM C:CGE501 4.0 0.0 1.0
CAQ C:CGE501 4.0 99.3 1.0
CAH C:CGE501 4.1 0.3 1.0
CAD C:CGE501 4.1 0.1 1.0
CAJ C:CGE501 4.2 99.7 1.0
CAL C:CGE501 4.2 0.1 1.0
CG2 C:ILE114 4.4 27.3 1.0
CG1 C:VAL367 4.4 41.6 1.0
CAK C:CGE501 4.4 0.7 1.0
CAI C:CGE501 4.5 96.6 1.0
SAN C:CGE501 4.5 96.0 1.0
CD1 C:ILE114 4.6 31.4 1.0
CAE C:CGE501 4.6 0.7 1.0
CZ C:PHE115 4.7 32.1 1.0
CB C:VAL367 4.7 43.2 1.0
CAF C:CGE501 4.8 96.2 1.0

Chlorine binding site 4 out of 4 in 3me6

Go back to Chlorine Binding Sites List in 3me6
Chlorine binding site 4 out of 4 in the Crystal Structure of Cytochrome 2B4 in Complex with the Anti-Platelet Drug Clopidogrel


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 Cytochrome 2B4 in Complex with the Anti-Platelet Drug Clopidogrel within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl501

b:1.0
occ:1.00
 CL1 D:CGE501 0.0 1.0 1.0
CAP D:CGE501 1.8 0.2 1.0
CAS D:CGE501 2.7 0.2 1.0
CA D:CGE501 2.8 0.2 1.0
CAG D:CGE501 2.8 0.4 1.0
CAA D:CGE501 3.2 0.6 1.0
N D:CGE501 3.6 0.2 1.0
CG2 D:VAL367 3.6 42.2 1.0
C D:CGE501 3.8 0.1 1.0
OAM D:CGE501 4.0 0.1 1.0
CAH D:CGE501 4.0 0.3 1.0
CAR D:CGE501 4.1 0.8 1.0
CAD D:CGE501 4.1 0.8 1.0
CAJ D:CGE501 4.1 0.5 1.0
CAQ D:CGE501 4.2 0.3 1.0
CAL D:CGE501 4.2 0.4 1.0
CG1 D:VAL367 4.2 41.3 1.0
CAK D:CGE501 4.3 0.1 1.0
CG2 D:ILE114 4.5 27.5 1.0
CD1 D:ILE114 4.6 32.2 1.0
CB D:VAL367 4.6 42.2 1.0
CAE D:CGE501 4.6 0.5 1.0
CAI D:CGE501 4.9 0.9 1.0
SAN D:CGE501 4.9 0.9 1.0
O D:CGE501 4.9 0.2 1.0
CZ D:PHE115 5.0 31.8 1.0

Reference:

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
Page generated: Sun Jul 21 00:09:03 2024

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