Fluorine in PDB 6ic2: Polypharmacology of Epacadostat: A Potent and Selective Inhibitor of the Tumor Associated Carbonic Anhydrases IX and XII

Enzymatic activity of Polypharmacology of Epacadostat: A Potent and Selective Inhibitor of the Tumor Associated Carbonic Anhydrases IX and XII

All present enzymatic activity of Polypharmacology of Epacadostat: A Potent and Selective Inhibitor of the Tumor Associated Carbonic Anhydrases IX and XII:
4.2.1.1;

Protein crystallography data

The structure of Polypharmacology of Epacadostat: A Potent and Selective Inhibitor of the Tumor Associated Carbonic Anhydrases IX and XII, PDB code: 6ic2 was solved by A.Angeli, M.Ferraroni, C.T.Supuran, F.Carta, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 41.06 / 1.15
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 42.418, 41.385, 72.320, 90.00, 104.54, 90.00
R / Rfree (%) 24.3 / 26.8

Other elements in 6ic2:

The structure of Polypharmacology of Epacadostat: A Potent and Selective Inhibitor of the Tumor Associated Carbonic Anhydrases IX and XII also contains other interesting chemical elements:

Bromine (Br) 1 atom
Zinc (Zn) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Polypharmacology of Epacadostat: A Potent and Selective Inhibitor of the Tumor Associated Carbonic Anhydrases IX and XII (pdb code 6ic2). 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 Polypharmacology of Epacadostat: A Potent and Selective Inhibitor of the Tumor Associated Carbonic Anhydrases IX and XII, PDB code: 6ic2:

Fluorine binding site 1 out of 1 in 6ic2

Go back to Fluorine Binding Sites List in 6ic2
Fluorine binding site 1 out of 1 in the Polypharmacology of Epacadostat: A Potent and Selective Inhibitor of the Tumor Associated Carbonic Anhydrases IX and XII


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Polypharmacology of Epacadostat: A Potent and Selective Inhibitor of the Tumor Associated Carbonic Anhydrases IX and XII within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F302

b:65.8
occ:1.00
F7 A:BBJ302 0.0 65.8 1.0
C3 A:BBJ302 1.3 50.0 1.0
C2 A:BBJ302 2.4 52.2 1.0
C4 A:BBJ302 2.4 56.5 1.0
BR8 A:BBJ302 3.0 76.0 1.0
CG A:PRO202 3.4 15.5 1.0
C5 A:BBJ302 3.6 50.9 1.0
C1 A:BBJ302 3.6 63.3 1.0
CD A:PRO202 3.7 18.5 1.0
CD1 A:LEU204 3.8 8.5 1.0
CG2 A:VAL135 4.1 8.0 1.0
C6 A:BBJ302 4.1 50.9 1.0
CD1 A:LEU198 4.4 18.8 1.0
CB A:VAL135 4.6 13.8 1.0
CG1 A:VAL135 4.6 7.2 1.0
CB A:PRO202 4.8 14.5 1.0
CG A:LEU204 4.9 15.3 1.0
CE1 A:PHE131 4.9 22.4 1.0

Reference:

A.Angeli, M.Ferraroni, A.Nocentini, S.Selleri, P.Gratteri, C.T.Supuran, F.Carta. Polypharmacology of Epacadostat: A Potent and Selective Inhibitor of the Tumor Associated Carbonic Anhydrases IX and XII. Chem.Commun.(Camb.) V. 55 5720 2019.
ISSN: ESSN 1364-548X
PubMed: 31038135
DOI: 10.1039/C8CC09568J
Page generated: Sun Dec 13 12:54:04 2020

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