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Chlorine in PDB 3ua5: Crystal Structure of P450 2B6 (Y226H/K262R) in Complex with Two Molecules of Amlodipine

Enzymatic activity of Crystal Structure of P450 2B6 (Y226H/K262R) in Complex with Two Molecules of Amlodipine

All present enzymatic activity of Crystal Structure of P450 2B6 (Y226H/K262R) in Complex with Two Molecules of Amlodipine:
1.14.14.1;

Protein crystallography data

The structure of Crystal Structure of P450 2B6 (Y226H/K262R) in Complex with Two Molecules of Amlodipine, PDB code: 3ua5 was solved by M.B.Shah, 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) 82.45 / 2.80
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 58.000, 78.300, 247.340, 90.00, 90.00, 90.00
R / Rfree (%) 24.2 / 29.4

Other elements in 3ua5:

The structure of Crystal Structure of P450 2B6 (Y226H/K262R) in Complex with Two Molecules of Amlodipine also contains other interesting chemical elements:

Iron (Fe) 2 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of P450 2B6 (Y226H/K262R) in Complex with Two Molecules of Amlodipine (pdb code 3ua5). 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 P450 2B6 (Y226H/K262R) in Complex with Two Molecules of Amlodipine, PDB code: 3ua5:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 3ua5

Go back to Chlorine Binding Sites List in 3ua5
Chlorine binding site 1 out of 4 in the Crystal Structure of P450 2B6 (Y226H/K262R) in Complex with Two Molecules of 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 2B6 (Y226H/K262R) in Complex with Two Molecules of Amlodipine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl501

b:56.3
occ:1.00
 CLAG A:06X501 0.0 56.3 1.0
CAZ A:06X501 1.7 51.6 1.0
CAJ A:06X501 2.7 53.4 1.0
CBA A:06X501 2.7 49.8 1.0
CBB A:06X501 3.0 47.8 1.0
CG2 A:VAL477 3.6 61.1 1.0
OAS A:06X501 3.7 47.6 1.0
OAE A:06X501 3.8 49.0 1.0
CAX A:06X501 3.9 48.2 1.0
CAY A:06X501 3.9 46.6 1.0
CAH A:06X501 4.0 55.3 1.0
CAK A:06X501 4.0 51.5 1.0
CAU A:06X501 4.2 49.8 1.0
CAV A:06X501 4.3 48.1 1.0
O A:GLY366 4.3 39.5 1.0
CG2 A:VAL367 4.4 37.5 1.0
CAI A:06X501 4.5 52.5 1.0
CB A:VAL477 4.5 62.1 1.0
CD2 A:LEU363 4.8 37.5 1.0
CG1 A:VAL477 4.8 62.3 1.0
CD A:PRO368 4.8 39.4 1.0
CAA A:06X501 4.9 46.6 1.0
CAL A:06X501 4.9 45.9 1.0
CA A:VAL367 4.9 39.1 1.0

Chlorine binding site 2 out of 4 in 3ua5

Go back to Chlorine Binding Sites List in 3ua5
Chlorine binding site 2 out of 4 in the Crystal Structure of P450 2B6 (Y226H/K262R) in Complex with Two Molecules of 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 2B6 (Y226H/K262R) in Complex with Two Molecules of Amlodipine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl502

b:67.2
occ:0.65
 CLAG A:06X502 0.0 67.2 0.7
CAZ A:06X502 1.7 67.0 0.7
CAJ A:06X502 2.7 67.4 0.7
CBA A:06X502 2.7 66.9 0.7
CBB A:06X502 3.0 66.7 0.7
CG A:GLU218 3.4 66.7 1.0
OAE A:06X502 3.7 70.0 0.7
CD A:GLU218 3.7 68.3 1.0
OAS A:06X502 3.8 60.6 0.7
CAX A:06X502 3.9 67.5 0.7
OE2 A:GLU218 4.0 67.0 1.0
CAY A:06X502 4.0 65.6 0.7
CAH A:06X502 4.0 67.2 0.7
CAK A:06X502 4.0 66.6 0.7
CAU A:06X502 4.2 69.4 0.7
CAV A:06X502 4.3 63.5 0.7
CG1 A:VAL477 4.4 62.3 1.0
OE1 A:GLU218 4.4 67.1 1.0
CB A:GLU218 4.4 65.2 1.0
CAI A:06X502 4.5 66.3 0.7
CG2 A:ILE209 4.8 53.7 1.0
O A:GLY214 4.9 58.8 1.0
CAJ A:06X501 4.9 53.4 1.0
CAL A:06X502 5.0 58.8 0.7

Chlorine binding site 3 out of 4 in 3ua5

Go back to Chlorine Binding Sites List in 3ua5
Chlorine binding site 3 out of 4 in the Crystal Structure of P450 2B6 (Y226H/K262R) in Complex with Two Molecules of 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 2B6 (Y226H/K262R) in Complex with Two Molecules of Amlodipine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl501

b:57.7
occ:1.00
 CLAG B:06X501 0.0 57.7 1.0
CAZ B:06X501 1.7 52.6 1.0
CBA B:06X501 2.7 51.2 1.0
CAJ B:06X501 2.7 51.6 1.0
CBB B:06X501 3.0 49.5 1.0
OAS B:06X501 3.5 44.4 1.0
CG2 B:VAL477 3.5 61.1 1.0
CAY B:06X501 3.9 47.2 1.0
OAE B:06X501 3.9 47.9 1.0
CAX B:06X501 4.0 49.3 1.0
CAH B:06X501 4.0 50.2 1.0
CAK B:06X501 4.0 50.1 1.0
CAV B:06X501 4.1 46.6 1.0
CAU B:06X501 4.4 50.5 1.0
CB B:VAL477 4.4 62.1 1.0
O B:HOH612 4.4 26.5 1.0
CAI B:06X501 4.5 48.8 1.0
CG2 B:VAL367 4.5 37.4 1.0
O B:GLY366 4.5 39.3 1.0
CAA B:06X501 4.7 38.4 1.0
CAL B:06X501 4.7 40.7 1.0
CG1 B:VAL477 4.8 62.3 1.0
CD B:PRO368 4.9 39.1 1.0
CA B:VAL367 4.9 38.9 1.0
CD2 B:LEU363 4.9 37.4 1.0
CAW B:06X501 5.0 47.2 1.0

Chlorine binding site 4 out of 4 in 3ua5

Go back to Chlorine Binding Sites List in 3ua5
Chlorine binding site 4 out of 4 in the Crystal Structure of P450 2B6 (Y226H/K262R) in Complex with Two Molecules of Amlodipine


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 P450 2B6 (Y226H/K262R) in Complex with Two Molecules of Amlodipine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl502

b:71.3
occ:1.00
 CLAG B:06X502 0.0 71.3 1.0
CAZ B:06X502 1.7 68.9 1.0
CAJ B:06X502 2.7 68.6 1.0
CBA B:06X502 2.7 67.1 1.0
CBB B:06X502 3.0 66.1 1.0
CG B:GLU218 3.5 66.8 1.0
OAE B:06X502 3.6 68.8 1.0
CD B:GLU218 3.8 68.5 1.0
CAX B:06X502 3.9 66.8 1.0
OAS B:06X502 3.9 60.5 1.0
CAY B:06X502 4.0 65.2 1.0
CAH B:06X502 4.0 67.3 1.0
CAK B:06X502 4.0 66.9 1.0
OE2 B:GLU218 4.0 67.9 1.0
CAU B:06X502 4.1 67.8 1.0
CAV B:06X502 4.4 63.2 1.0
OE1 B:GLU218 4.4 66.9 1.0
CG2 B:ILE101 4.5 45.2 1.0
CAI B:06X502 4.5 66.5 1.0
CB B:GLU218 4.5 65.3 1.0
CG2 B:ILE209 4.7 53.5 1.0
CG1 B:VAL477 4.9 62.3 1.0
CAJ B:06X501 4.9 51.6 1.0

Reference:

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
Page generated: Fri Jul 11 11:10:13 2025

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