Zinc in PDB 8s4f: Human Carbonic Anhydrase I Covalently Bound to AV21-08

All present enzymatic activity of Human Carbonic Anhydrase I Covalently Bound to AV21-08:
4.2.1.1; 4.2.1.69;

The structure of Human Carbonic Anhydrase I Covalently Bound to AV21-08, PDB code: 8s4f was solved by E.N.Manakova, S.Grazulis, V.Paketuryte-Latve, A.Vaskevicius, A.Smirnov, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	62.61 / 1.39
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	62.415, 73.265, 120.57, 90, 90, 90
R / Rfree (%)	20.2 / 23.4

The structure of Human Carbonic Anhydrase I Covalently Bound to AV21-08 also contains other interesting chemical elements:

Fluorine

(F)

6 atoms

The binding sites of Zinc atom in the Human Carbonic Anhydrase I Covalently Bound to AV21-08 (pdb code 8s4f). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 2 binding sites of Zinc where determined in the Human Carbonic Anhydrase I Covalently Bound to AV21-08, PDB code: 8s4f:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in the Human Carbonic Anhydrase I Covalently Bound to AV21-08


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 I Covalently Bound to AV21-08 within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn301 b:17.4 occ:1.00 N4 A:VV8308 1.9 24.1 1.0 NE2 A:HIS94 2.0 16.5 1.0 ND1 A:HIS119 2.0 17.3 1.0 NE2 A:HIS96 2.1 15.9 1.0 F13 A:VV8308 2.8 35.5 1.0 CE1 A:HIS119 2.8 16.2 1.0 CD2 A:HIS94 2.9 17.2 1.0 CD2 A:HIS96 3.0 16.0 1.0 S1 A:VV8308 3.0 23.3 1.0 CE1 A:HIS94 3.1 19.9 1.0 CE1 A:HIS96 3.1 16.6 1.0 CG A:HIS119 3.1 14.0 1.0 O2 A:VV8308 3.2 22.9 1.0 C12 A:VV8308 3.3 30.1 1.0 C7 A:VV8308 3.6 27.9 1.0 CB A:HIS119 3.6 14.9 1.0 NE2 A:HIS119 4.0 16.2 1.0 OG1 A:THR199 4.0 19.5 1.0 OE2 A:GLU106 4.1 18.3 1.0 CG A:HIS94 4.1 17.0 1.0 ND1 A:HIS94 4.1 16.5 1.0 CD2 A:HIS119 4.2 15.8 1.0 CG A:HIS96 4.2 16.5 1.0 ND1 A:HIS96 4.2 17.1 1.0 O3 A:VV8308 4.2 24.9 1.0 C11 A:VV8308 4.5 35.4 1.0 O A:HOH433 4.7 21.3 1.0 C8 A:VV8308 4.8 27.3 1.0 CH2 A:TRP209 4.8 16.2 1.0 F15 A:VV8308 4.9 33.5 1.0

Zinc binding site 2 out of 2 in the Human Carbonic Anhydrase I Covalently Bound to AV21-08


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Human Carbonic Anhydrase I Covalently Bound to AV21-08 within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn301 b:18.1 occ:1.00 N4 B:VV8304 1.8 24.3 1.0 ND1 B:HIS119 2.0 16.2 1.0 NE2 B:HIS96 2.1 16.9 1.0 NE2 B:HIS94 2.1 16.0 1.0 F13 B:VV8304 2.7 33.2 1.0 CE1 B:HIS119 2.9 16.6 1.0 CD2 B:HIS96 3.0 16.6 1.0 CD2 B:HIS94 3.0 17.2 1.0 S1 B:VV8304 3.0 24.9 1.0 CG B:HIS119 3.1 14.7 1.0 CE1 B:HIS94 3.1 18.5 1.0 CE1 B:HIS96 3.1 16.5 1.0 O2 B:VV8304 3.2 24.4 1.0 C12 B:VV8304 3.3 28.6 1.0 CB B:HIS119 3.5 14.9 1.0 C7 B:VV8304 3.6 29.4 1.0 OE2 B:GLU106 4.0 18.9 1.0 OG1 B:THR199 4.0 19.8 1.0 NE2 B:HIS119 4.1 15.9 1.0 CG B:HIS96 4.2 16.1 1.0 ND1 B:HIS94 4.2 19.2 1.0 CD2 B:HIS119 4.2 16.0 1.0 CG B:HIS94 4.2 17.9 1.0 ND1 B:HIS96 4.2 17.5 1.0 O3 B:VV8304 4.3 26.5 1.0 C11 B:VV8304 4.4 34.1 1.0 C8 B:VV8304 4.7 30.9 1.0 O B:HOH418 4.8 21.4 1.0 CH2 B:TRP209 4.8 18.3 1.0 F15 B:VV8304 4.9 33.7 1.0 CD B:GLU106 5.0 18.8 1.0

A.Vaskevicius, D.Baronas, J.Leitans, A.Kvietkauskaite, A.Ruksenaite, E.Manakova, Z.Toleikis, A.Kaupinis, A.Kazaks, M.Gedgaudas, A.Mickeviciute, V.Juozapaitiene, H.B.Schioth, K.Jaudzems, M.Valius, K.Tars, S.Grazulis, F.J.Meyer-Almes, J.Matuliene, A.Zubriene, V.Dudutiene, D.Matulis. Targeted Anticancer Pre-Vinylsulfone Covalent Inhibitors of Carbonic Anhydrase IX Elife 2024.
ISSN: ESSN 2050-084X
DOI: 10.7554/ELIFE.101401.2