MolNFT v1 · #162373 · protein

Crystal structure of human carbonic anhydrase isozyme XII with 2- (benzenesulfonyl)-4-chloro-N-(2-hydroxyethyl)-5-sulfamoyl-benzamide

6R71 · Carbonic anhydrase 12: “Crystal structure of human carbonic anhydrase isozyme XII with 2…”. X-ray diffraction, 2 ligands (JTW, ZN), 5 pockets (best druggability 0.78). MolNFT v1 #162373 on GenesisL1: 3D structure, binding sites and…

PDB: 6R71
Type: protein
Length: 522 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Carbonic anhydrase 12
EC: 4.2.1.1
UniProt: O43570
Ligands: JTW, ZN
Pockets: 5 · best druggability 0.78

Structure

x-ray diffraction · 1 distinct chain · 14% helix, 32% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B	Carbonic anhydrase 12 (EC 4.2.1.1)	protein	261	14% helix, 32% strand	O43570

Ligands and binding sites

JTW · 4-chloranyl-~{N}-(2-hydroxyethyl)-2-(phenylsulfonyl)-5-sulfamoyl-benzamide · ligand · 2 copies · chains A, B
ZN · Zinc ion · metal · 2 copies · chains A, B
EDO · 1,2-ethanediol · additive · chains A, B

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

Pockets

5 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	533	0.78	0.85	74	empty
2	123	0.72	0.93	25	empty
3	195	0.58	0.80	28	JTW
4	186	0.56	0.80	27	JTW
5	144	0.49	0.78	25	empty

Interfaces

1 interface between chains.

A–B · 1134 Å² buried · 24 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 2 disulfide (disulfide).

Compared structures

6R71 · Crystal structure of human carbonic anhydrase isozyme XII with… · the same entry in another collection · chain A against A, TM-score 1.00
O43570 · AlphaFold monomer V2.0 prediction for carbonic anhydrase 12 (O43570) · a predicted model of the same protein · chain B against A, TM-score 0.99

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 O43570
Elsewhere: RCSB PDB 6R71 · PDBe 6R71 · UniProt O43570

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