Chlorine in PDB 3tmz: Crystal Structure of P450 2B4(H226Y) in Complex with Amlodipine

All present enzymatic activity of Crystal Structure of P450 2B4(H226Y) in Complex with Amlodipine:
1.14.14.1;

The structure of Crystal Structure of P450 2B4(H226Y) in Complex with Amlodipine, PDB code: 3tmz was solved by M.B.Shah, J.Pascual, 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)	38.93 / 2.25
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	92.995, 92.995, 152.773, 90.00, 90.00, 120.00
R / Rfree (%)	19.1 / 25.1

The structure of Crystal Structure of P450 2B4(H226Y) in Complex with Amlodipine also contains other interesting chemical elements:

Iron

(Fe)

1 atom

The binding sites of Chlorine atom in the Crystal Structure of P450 2B4(H226Y) in Complex with Amlodipine (pdb code 3tmz). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Crystal Structure of P450 2B4(H226Y) in Complex with Amlodipine, PDB code: 3tmz:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Crystal Structure of P450 2B4(H226Y) in Complex with Amlodipine


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 P450 2B4(H226Y) in Complex with Amlodipine within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl503 b:58.5 occ:0.54 CLAG A:06X503 0.0 58.5 0.5 CAJ A:06X503 0.7 52.4 0.5 CAH A:06X503 1.0 53.1 0.5 CAZ A:06X503 1.4 51.5 0.5 CAI A:06X503 1.7 51.0 0.5 CAZ A:06X503 1.7 52.8 0.5 CBA A:06X503 2.0 49.8 0.5 CAK A:06X503 2.1 50.8 0.5 CAJ A:06X503 2.7 50.4 0.5 CBA A:06X503 2.8 50.9 0.5 OAS A:06X503 2.9 46.9 0.5 CLAG A:06X503 3.0 53.5 0.5 OAS A:06X503 3.1 40.8 0.5 CAA A:06X503 3.3 41.1 0.5 OAE A:06X503 3.4 40.3 0.5 OAE A:06X503 3.4 55.7 0.5 CBB A:06X503 3.5 46.2 0.5 CBB A:06X503 3.6 51.2 0.5 CAL A:06X503 3.7 42.9 0.5 CG2 A:ILE209 3.8 57.5 1.0 CAL A:06X503 3.8 40.0 0.5 CAV A:06X503 4.0 49.1 0.5 CAH A:06X503 4.0 47.8 0.5 CAV A:06X503 4.0 42.0 0.5 CAK A:06X503 4.0 49.8 0.5 CG2 A:ILE101 4.0 59.5 1.0 CAY A:06X503 4.2 49.5 0.5 CAU A:06X503 4.2 44.0 0.5 CAU A:06X503 4.2 53.2 0.5 OAQ A:06X504 4.2 77.5 1.0 CAX A:06X503 4.2 52.4 0.5 CAA A:06X503 4.3 34.3 0.5 CD1 A:ILE101 4.3 61.3 1.0 CAB A:06X504 4.3 77.0 1.0 CAX A:06X503 4.3 44.6 0.5 CG1 A:ILE101 4.3 59.1 1.0 CAY A:06X503 4.3 43.2 0.5 CAI A:06X503 4.5 45.8 0.5 CB A:ILE101 4.6 58.2 1.0

Chlorine binding site 2 out of 3 in the Crystal Structure of P450 2B4(H226Y) in Complex with Amlodipine


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 P450 2B4(H226Y) in Complex with Amlodipine within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl503 b:53.5 occ:0.46 CLAG A:06X503 0.0 53.5 0.5 CAJ A:06X503 1.0 50.4 0.5 CAH A:06X503 1.1 47.8 0.5 CAZ A:06X503 1.4 52.8 0.5 CAI A:06X503 1.5 45.8 0.5 CAZ A:06X503 1.7 51.5 0.5 CBA A:06X503 1.7 50.9 0.5 CAK A:06X503 1.8 49.8 0.5 CBA A:06X503 2.7 49.8 0.5 CAJ A:06X503 2.7 52.4 0.5 CBB A:06X503 3.0 46.2 0.5 CLAG A:06X503 3.0 58.5 0.5 CBB A:06X503 3.2 51.2 0.5 OAS A:06X503 3.6 40.8 0.5 OAS A:06X503 3.7 46.9 0.5 OAE A:06X503 4.0 55.7 0.5 CAH A:06X503 4.0 53.1 0.5 CAK A:06X503 4.0 50.8 0.5 OAE A:06X503 4.0 40.3 0.5 CAY A:06X503 4.1 43.2 0.5 CAY A:06X503 4.1 49.5 0.5 CAX A:06X503 4.1 52.4 0.5 CAX A:06X503 4.2 44.6 0.5 CB A:VAL477 4.2 71.9 1.0 CAV A:06X503 4.2 49.1 0.5 CAA A:06X503 4.2 34.3 0.5 CAV A:06X503 4.2 42.0 0.5 CG2 A:VAL477 4.3 70.8 1.0 CG1 A:VAL477 4.3 70.0 1.0 OAQ A:06X504 4.4 77.5 1.0 CD1 A:ILE101 4.4 61.3 1.0 CAU A:06X503 4.5 53.2 0.5 CAI A:06X503 4.5 51.0 0.5 CAU A:06X503 4.6 44.0 0.5 CAL A:06X503 4.6 40.0 0.5 CAL A:06X503 4.6 42.9 0.5 CD A:PRO368 4.6 41.9 1.0 CG1 A:VAL367 4.8 35.8 1.0 CG2 A:VAL367 5.0 36.8 1.0

Chlorine binding site 3 out of 3 in the Crystal Structure of P450 2B4(H226Y) in Complex with Amlodipine


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 P450 2B4(H226Y) in Complex with Amlodipine within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl504 b:76.9 occ:1.00 CLAG A:06X504 0.0 76.9 1.0 CAZ A:06X504 1.7 80.5 1.0 CAJ A:06X504 2.7 81.6 1.0 CBA A:06X504 2.7 79.2 1.0 CBB A:06X504 3.0 78.8 1.0 CD2 A:PHE365 3.5 43.6 1.0 CG1 A:VAL477 3.7 70.0 1.0 CE2 A:PHE365 3.8 44.5 1.0 CG A:PHE365 3.8 44.7 1.0 CD1 A:LEU51 3.8 76.6 1.0 CAK A:06X504 4.0 80.4 1.0 CAH A:06X504 4.0 81.6 1.0 OAS A:06X504 4.0 81.3 1.0 CAY A:06X504 4.1 79.4 1.0 CAX A:06X504 4.2 78.5 1.0 CZ A:PHE365 4.3 49.3 1.0 CAV A:06X504 4.3 80.9 1.0 CD1 A:PHE365 4.4 49.5 1.0 CB A:PHE365 4.4 40.5 1.0 CAI A:06X504 4.5 80.9 1.0 CE1 A:PHE365 4.6 51.8 1.0 CE1 A:PHE389 4.6 48.4 1.0 CAU A:06X504 4.8 78.6 1.0 CB A:LEU51 4.9 73.8 1.0 CB A:VAL477 4.9 71.9 1.0 CA A:VAL477 4.9 71.4 1.0 CG A:LEU51 4.9 75.4 1.0 N A:VAL477 5.0 74.5 1.0 OAE A:06X504 5.0 78.6 1.0

M.B.Shah, P.R.Wilderman, J.Pascual, Q.Zhang, C.D.Stout, J.R.Halpert. Conformational Adaptation of Human Cytochrome P450 2B6 and Rabbit Cytochrome P450 2B4 Revealed Upon Binding Multiple Amlodipine Molecules. Biochemistry V. 51 7225 2012.
ISSN: ISSN 0006-2960
PubMed: 22909231
DOI: 10.1021/BI300894Z