Zinc in PDB 1kwr: Human Carbonic Anhydrase II Complexed with Inhibitor 0134-36

All present enzymatic activity of Human Carbonic Anhydrase II Complexed with Inhibitor 0134-36:
4.2.1.1;

The structure of Human Carbonic Anhydrase II Complexed with Inhibitor 0134-36, PDB code: 1kwr was solved by S.Grueneberg, M.T.Stubbs, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	10.00 / 2.25
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	42.560, 41.400, 72.340, 90.00, 104.40, 90.00
R / Rfree (%)	19.6 / 26.9

The binding sites of Zinc atom in the Human Carbonic Anhydrase II Complexed with Inhibitor 0134-36 (pdb code 1kwr). 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 II Complexed with Inhibitor 0134-36, PDB code: 1kwr:

Zinc binding site 1 out of 1 in the Human Carbonic Anhydrase II Complexed with Inhibitor 0134-36


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 II Complexed with Inhibitor 0134-36 within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn262 b:16.4 occ:1.00 N12 A:SG2900 1.7 11.8 1.0 NE2 A:HIS96 2.1 5.7 1.0 ND1 A:HIS119 2.1 3.9 1.0 NE2 A:HIS94 2.3 9.4 1.0 CE1 A:HIS119 2.9 3.7 1.0 S1 A:SG2900 3.0 5.3 1.0 CD2 A:HIS96 3.0 3.5 1.0 CD2 A:HIS94 3.0 6.1 1.0 O13 A:SG2900 3.1 11.6 1.0 CE1 A:HIS96 3.1 3.6 1.0 CG A:HIS119 3.3 7.3 1.0 CE1 A:HIS94 3.4 8.6 1.0 OG1 A:THR199 3.6 10.7 1.0 CB A:HIS119 3.7 8.1 1.0 O14 A:SG2900 3.9 13.0 1.0 OE1 A:GLU106 4.1 6.4 1.0 C2 A:SG2900 4.1 13.9 1.0 NE2 A:HIS119 4.1 2.2 1.0 CG A:HIS96 4.1 8.2 1.0 ND1 A:HIS96 4.2 6.7 1.0 CG A:HIS94 4.2 8.2 1.0 CD2 A:HIS119 4.3 2.0 1.0 ND1 A:HIS94 4.4 7.0 1.0 C3 A:SG2900 4.7 13.1 1.0 C11 A:SG2900 4.8 14.4 1.0 CD A:GLU106 4.9 9.0 1.0 CB A:THR199 5.0 9.1 1.0

S.Gruneberg, M.T.Stubbs, G.Klebe. Successful Virtual Screening For Novel Inhibitors of Human Carbonic Anhydrase: Strategy and Experimental Confirmation. J.Med.Chem. V. 45 3588 2002.
ISSN: ISSN 0022-2623
PubMed: 12166932
DOI: 10.1021/JM011112J