Bromine in PDB 6vkg: Human Carbonic Anhydrase IX Mimic with Epacadostat Bound

All present enzymatic activity of Human Carbonic Anhydrase IX Mimic with Epacadostat Bound:
4.2.1.1;

The structure of Human Carbonic Anhydrase IX Mimic with Epacadostat Bound, PDB code: 6vkg was solved by T.S.Peat, F.Carta, C.T.Supuran, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	40.74 / 1.37
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	41.979, 41.436, 72.122, 90.00, 104.12, 90.00
R / Rfree (%)	12.7 / 16.7

The structure of Human Carbonic Anhydrase IX Mimic with Epacadostat Bound also contains other interesting chemical elements:

Fluorine	(F)	1 atom
Zinc	(Zn)	1 atom

The binding sites of Bromine atom in the Human Carbonic Anhydrase IX Mimic with Epacadostat Bound (pdb code 6vkg). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total only one binding site of Bromine was determined in the Human Carbonic Anhydrase IX Mimic with Epacadostat Bound, PDB code: 6vkg:

Bromine binding site 1 out of 1 in the Human Carbonic Anhydrase IX Mimic with Epacadostat Bound


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Human Carbonic Anhydrase IX Mimic with Epacadostat Bound within 5.0Å range: probe atom residue distance (Å) B Occ A:Br302 b:69.0 occ:0.80 BR8 A:BBJ302 0.0 69.0 0.8 C2 A:BBJ302 1.9 43.3 0.8 C1 A:BBJ302 2.9 42.6 0.8 C3 A:BBJ302 2.9 42.7 0.8 F7 A:BBJ302 3.2 48.2 0.8 CD A:PRO202 3.5 12.7 1.0 CG A:PRO202 3.7 15.0 1.0 CD1 A:LEU135 3.9 22.0 1.0 C6 A:BBJ302 4.2 37.4 0.8 C4 A:BBJ302 4.2 41.2 0.8 CD2 A:LEU135 4.7 23.6 1.0 C5 A:BBJ302 4.7 35.1 0.8 N A:PRO202 4.9 10.9 1.0 CG A:LEU135 4.9 19.2 1.0 O A:HOH601 5.0 45.6 1.0 CB A:PRO202 5.0 15.0 1.0

A.Angeli, T.S.Peat, S.Selleri, A.Saleh Alfawaz Altamimi, C.T.Supuran, F.Carta. X-Ray Crystallography of Epacadostat in Adduct with Carbonic Anhydrase IX. Bioorg.Chem. V. 97 03669 2020.
ISSN: ISSN 0045-2068
PubMed: 32088421
DOI: 10.1016/J.BIOORG.2020.103669