Zinc 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
Bromine	(Br)	1 atom

The binding sites of Zinc 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 Zinc atom.
In total only one binding site of Zinc was determined in the Human Carbonic Anhydrase IX Mimic with Epacadostat Bound, PDB code: 6vkg:

Zinc 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 Zinc with other atoms in the Zn 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:Zn301 b:7.9 occ:1.00 N25 A:BBJ302 1.9 14.6 0.8 NE2 A:HIS94 2.0 6.8 1.0 ND1 A:HIS119 2.0 6.1 1.0 NE2 A:HIS96 2.0 6.5 1.0 O24 A:BBJ302 2.8 18.4 0.8 S22 A:BBJ302 2.9 18.4 0.8 CE1 A:HIS119 3.0 6.7 1.0 CD2 A:HIS94 3.0 7.1 1.0 CD2 A:HIS96 3.0 6.4 1.0 CE1 A:HIS94 3.0 6.8 1.0 CE1 A:HIS96 3.1 7.1 1.0 CG A:HIS119 3.1 5.5 1.0 CB A:HIS119 3.5 5.2 1.0 OG1 A:THR199 3.7 7.4 1.0 O23 A:BBJ302 3.9 16.6 0.8 N21 A:BBJ302 4.0 26.1 0.8 OE1 A:GLU106 4.0 7.1 1.0 NE2 A:HIS119 4.1 6.5 1.0 ND1 A:HIS94 4.2 7.3 1.0 CG A:HIS94 4.2 6.7 1.0 ND1 A:HIS96 4.2 7.5 1.0 CG A:HIS96 4.2 7.0 1.0 CD2 A:HIS119 4.2 6.7 1.0 O A:HOH582 4.5 29.4 1.0 C20 A:BBJ302 4.8 24.1 0.8 CD A:GLU106 4.9 7.0 1.0 CA A:HIS119 5.0 5.1 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