Fluorine in PDB 4jlt: 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;

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

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

Iron

(Fe)

1 atom

The binding sites of Fluorine 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 Fluorine atom.
In total only one binding site of Fluorine was determined in the Crystal Structure of P450 2B4(H226Y) in Complex with Paroxetine, PDB code: 4jlt:

Fluorine 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 Fluorine with other atoms in the F 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:F505 b:40.3 occ:1.00 FAA A:8PR505 0.0 40.3 1.0 CAR A:8PR505 1.3 40.7 1.0 CAB A:8PR505 2.4 39.3 1.0 CAC A:8PR505 2.4 42.0 1.0 CHA A:HEM501 3.4 27.6 1.0 CG2 A:ILE114 3.5 29.7 1.0 CAE A:8PR505 3.6 41.7 1.0 CAF A:8PR505 3.6 42.8 1.0 CAD A:HEM501 3.7 29.1 1.0 C4D A:HEM501 3.7 28.6 1.0 CG2 A:VAL367 3.8 28.2 1.0 C3D A:HEM501 3.8 26.8 1.0 CG1 A:VAL367 3.9 31.3 1.0 CG1 A:ILE114 4.0 25.9 1.0 C1A A:HEM501 4.1 29.2 1.0 CAT A:8PR505 4.1 42.8 1.0 CD1 A:ILE114 4.1 28.6 1.0 NH2 A:ARG98 4.2 21.1 1.0 CAA A:HEM501 4.3 29.7 1.0 CB A:VAL367 4.4 30.6 1.0 CB A:ILE114 4.4 29.3 1.0 C2A A:HEM501 4.5 29.0 1.0 CB A:ALA298 4.6 28.3 1.0 CZ A:ARG98 4.6 25.1 1.0 ND A:HEM501 4.7 27.1 1.0 C2D A:HEM501 4.9 27.8 1.0 NE A:ARG98 4.9 26.5 1.0 CBD A:HEM501 5.0 28.0 1.0

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