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Fluorine in PDB 5opa: The Crystal Structure of P450 CYP121 in Complex with Lead Compound 7B

Enzymatic activity of The Crystal Structure of P450 CYP121 in Complex with Lead Compound 7B

All present enzymatic activity of The Crystal Structure of P450 CYP121 in Complex with Lead Compound 7B:
1.14.21.9;

Protein crystallography data

The structure of The Crystal Structure of P450 CYP121 in Complex with Lead Compound 7B, PDB code: 5opa was solved by C.W.Levy, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 53.50 / 1.35
Space group P 65 2 2
Cell size a, b, c (Å), α, β, γ (°) 77.887, 77.887, 263.547, 90.00, 90.00, 120.00
R / Rfree (%) 13 / 15.7

Other elements in 5opa:

The structure of The Crystal Structure of P450 CYP121 in Complex with Lead Compound 7B also contains other interesting chemical elements:

Iron (Fe) 2 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the The Crystal Structure of P450 CYP121 in Complex with Lead Compound 7B (pdb code 5opa). 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 The Crystal Structure of P450 CYP121 in Complex with Lead Compound 7B, PDB code: 5opa:

Fluorine binding site 1 out of 1 in 5opa

Go back to Fluorine Binding Sites List in 5opa
Fluorine binding site 1 out of 1 in the The Crystal Structure of P450 CYP121 in Complex with Lead Compound 7B


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of The Crystal Structure of P450 CYP121 in Complex with Lead Compound 7B within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F405

b:25.2
occ:0.89
 F01 A:A2W405 0.0 25.2 0.9
C02 A:A2W405 1.4 24.1 0.9
C03 A:A2W405 2.3 26.7 0.9
C24 A:A2W405 2.4 27.8 0.9
O A:HOH866 3.3 23.6 1.0
ND2 A:ASN85 3.3 16.9 1.0
CMA A:HEM404 3.5 13.3 0.5
CAA A:HEM404 3.5 14.9 0.5
CB A:ASN85 3.5 15.5 1.0
C04 A:A2W405 3.6 26.6 0.9
CAD A:HEM404 3.7 10.5 0.5
C23 A:A2W405 3.7 24.8 0.9
CMD A:HEM404 3.7 11.4 0.5
O A:HOH593 3.8 21.2 1.0
CG A:ASN85 3.9 16.3 1.0
C05 A:A2W405 4.1 25.6 0.9
C3A A:HEM404 4.2 11.2 0.5
C2A A:HEM404 4.2 13.1 0.5
O1A A:HEM404 4.2 18.1 0.5
O2D A:HEM404 4.3 21.7 0.5
C3D A:HEM404 4.3 9.7 0.5
C2D A:HEM404 4.3 11.6 0.5
CBD A:HEM404 4.5 14.7 0.5
CG A:MET86 4.6 24.9 1.0
O2 A:SO4407 4.6 27.4 0.9
N A:MET86 4.6 15.3 1.0
CBA A:HEM404 4.6 16.3 0.5
CA A:ASN85 4.7 14.1 1.0
CGA A:HEM404 4.7 16.6 0.5
O A:HOH829 4.7 30.1 1.0
CGD A:HEM404 4.8 18.7 0.5
O A:VAL82 5.0 15.8 1.0
CB A:THR229 5.0 11.0 1.0

Reference:

I.M.Taban, H.E.A.E.Elshihawy, B.Torun, B.Zucchini, C.J.Williamson, D.Altuwairigi, A.S.T.Ngu, K.J.Mclean, C.W.Levy, S.Sood, L.B.Marino, A.W.Munro, L.P.S.De Carvalho, C.Simons. Novel Aryl Substituted Pyrazoles As Small Molecule Inhibitors of Cytochrome P450 CYP121A1: Synthesis and Antimycobacterial Evaluation. J. Med. Chem. V. 60 10257 2017.
ISSN: ISSN 1520-4804
PubMed: 29185746
DOI: 10.1021/ACS.JMEDCHEM.7B01562
Page generated: Thu Aug 1 12:31:17 2024

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