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Iron in PDB 4jlt: Crystal Structure of P450 2B4(H226Y) in Complex with Paroxetine

Enzymatic activity of Crystal Structure of P450 2B4(H226Y) in Complex with Paroxetine

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

Protein crystallography data

The structure of Crystal Structure of P450 2B4(H226Y) in Complex with Paroxetine, PDB code: 4jlt 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) 78.60 / 2.14
Space group P 31 2 1
Cell size a, b, c (Å), α, β, γ (°) 90.760, 90.760, 153.681, 90.00, 90.00, 120.00
R / Rfree (%) 18.7 / 22.9

Other elements in 4jlt:

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

Fluorine (F) 1 atom

Iron Binding Sites:

The binding sites of Iron atom in the Crystal Structure of P450 2B4(H226Y) in Complex with Paroxetine (pdb code 4jlt). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total only one binding site of Iron was determined in the Crystal Structure of P450 2B4(H226Y) in Complex with Paroxetine, PDB code: 4jlt:

Iron binding site 1 out of 1 in 4jlt

Go back to Iron Binding Sites List in 4jlt
Iron binding site 1 out of 1 in the Crystal Structure of P450 2B4(H226Y) in Complex with Paroxetine


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Crystal Structure of P450 2B4(H226Y) in Complex with Paroxetine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe501

b:29.9
occ:1.00
FE A:HEM501 0.0 29.9 1.0
NA A:HEM501 1.9 27.7 1.0
NC A:HEM501 1.9 27.4 1.0
ND A:HEM501 2.1 27.1 1.0
NB A:HEM501 2.2 28.5 1.0
SG A:CYS436 2.6 16.1 1.0
C4C A:HEM501 2.9 29.9 1.0
C4A A:HEM501 2.9 29.4 1.0
C1A A:HEM501 3.0 29.2 1.0
C1C A:HEM501 3.1 29.3 1.0
C1D A:HEM501 3.1 25.5 1.0
C1B A:HEM501 3.1 26.7 1.0
C4D A:HEM501 3.2 28.6 1.0
C4B A:HEM501 3.2 29.4 1.0
O A:HOH757 3.3 39.0 1.0
CHB A:HEM501 3.3 24.9 1.0
CHD A:HEM501 3.3 28.5 1.0
CB A:CYS436 3.5 15.7 1.0
CHC A:HEM501 3.5 27.7 1.0
CHA A:HEM501 3.6 27.6 1.0
C3C A:HEM501 4.2 26.5 1.0
C3A A:HEM501 4.2 27.5 1.0
CA A:CYS436 4.2 16.3 1.0
C2A A:HEM501 4.2 29.0 1.0
C2C A:HEM501 4.2 26.8 1.0
O A:ALA298 4.3 30.7 1.0
C2B A:HEM501 4.3 25.9 1.0
C2D A:HEM501 4.3 27.8 1.0
C3B A:HEM501 4.4 24.8 1.0
C3D A:HEM501 4.4 26.8 1.0
CB A:ALA298 4.4 28.3 1.0
N A:GLY438 4.6 31.1 1.0
N A:LEU437 4.8 16.0 1.0
C A:ALA298 4.9 29.4 1.0
C A:CYS436 4.9 16.1 1.0
CD1 A:PHE429 5.0 26.2 1.0

Reference:

M.B.Shah, I.Kufareva, J.Pascual, Q.Zhang, C.D.Stout, J.R.Halpert. A Structural Snapshot of CYP2B4 in Complex with Paroxetine Provides Insights Into Ligand Binding and Clusters of Conformational States. J.Pharmacol.Exp.Ther. V. 346 113 2013.
ISSN: ISSN 0022-3565
PubMed: 23633618
DOI: 10.1124/JPET.113.204776
Page generated: Sun Dec 13 15:38:24 2020

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