Atomistry » Chlorine » PDB 3u69-3ue4 » 3ua5
Atomistry »
  Chlorine »
    PDB 3u69-3ue4 »
      3ua5 »

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: Sun Jul 21 05:57:44 2024

Last articles

Zn in 9JPJ
Zn in 9JP7
Zn in 9JPK
Zn in 9JPL
Zn in 9GN6
Zn in 9GN7
Zn in 9GKU
Zn in 9GKW
Zn in 9GKX
Zn in 9GL0
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy