MolNFT v1 · #104715 · protein

Crystal structure of human carbonic anhydrase isozyme II with inhibitor

4QIY · Carbonic anhydrase 2: “Crystal structure of human carbonic anhydrase isozyme II with inhibitor”. X-ray diffraction, 3 ligands (WWX, BCN, ZN), 14 pockets (best druggability 0.74). MolNFT v1 #104715 on GenesisL1: 3D structure, binding…

PDB: 4QIY
Type: protein
Length: 1,031 residues
Chains: 4
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Carbonic anhydrase 2
EC: 4.2.1.1
UniProt: P00918
Ligands: WWX, BCN, ZN
Pockets: 14 · best druggability 0.74

Structure

x-ray diffraction · 2 distinct chains · 16% helix, 31% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Carbonic anhydrase 2 (EC 4.2.1.1)	protein	257	16% helix, 31% strand	P00918
B, C, D	Carbonic anhydrase 2 (EC 4.2.1.1)	protein	258	16% helix, 30% strand	P00918

Ligands and binding sites

WWX · 2,3,6-trifluoro-5-{[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino}-4-[(2-hydroxyethyl) sulfonyl]benzenesulfonamide · ligand · 4 copies · chains A, B, C, D
BCN · Bicine · ligand · 4 copies · chains A, B, C, D
ZN · Zinc ion · metal · 4 copies · chains A, B, C, D
DMS · Dimethyl sulfoxide · additive · 4 copies · chains A, B, C, D

Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.

Pockets

14 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	453	0.74	0.83	42	WWX
2	827	0.73	0.78	72	empty
3	629	0.73	0.80	75	empty
4	497	0.73	0.82	44	WWX
5	250	0.62	0.80	27	WWX

Interfaces

5 interfaces between chains.

C–D · 475 Å² buried · 7 hydrogen bonds · protein-protein
A–B · 468 Å² buried · 8 hydrogen bonds · protein-protein
A–D · 422 Å² buried · 3 hydrogen bonds · protein-protein
B–D · 391 Å² buried · 7 hydrogen bonds · protein-protein
B–C · 367 Å² buried · 4 hydrogen bonds · protein-protein

Compared structures

4QIY · Crystal structure of human carbonic anhydrase isozyme II with inhibitor · the same entry in another collection · chain D against D, TM-score 1.00
P00918 · AlphaFold monomer V2.0 prediction for carbonic anhydrase 2 (P00918) · a predicted model of the same protein · chain A against A, TM-score 1.00

Analyse

Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
Every structure of UniProt P00918
Elsewhere: RCSB PDB 4QIY · PDBe 4QIY · UniProt P00918

GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.