MolNFT v1 · #109221 · protein

Crystal structure of human carbonic anhydrase isozyme XII with 4- propylthiobenzenesulfonamide

4WW8 · Carbonic anhydrase 12: “Crystal structure of human carbonic anhydrase isozyme XII with 4- propylthiobenzenesulfonamide”. X-ray diffraction, 2 ligands (VD9, ZN), 7 pockets (best druggability 0.83). MolNFT v1 #109221 on GenesisL1: 3D…

PDB: 4WW8
Type: protein
Length: 1,043 residues
Chains: 4
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Carbonic anhydrase 12
EC: 4.2.1.1
UniProt: O43570
Ligands: VD9, ZN
Pockets: 7 · best druggability 0.83

Structure

x-ray diffraction · 2 distinct chains · 16% helix, 32% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B, C	Carbonic anhydrase 12 (EC 4.2.1.1)	protein	261	17% helix, 32% strand	O43570
D	Carbonic anhydrase 12 (EC 4.2.1.1)	protein	260	15% helix, 32% strand	O43570

Ligands and binding sites

VD9 · 4-(propylsulfanyl)benzenesulfonamide · ligand · 4 copies · chains A, B, C, D
ZN · Zinc ion · metal · 4 copies · chains A, B, C, D
EDO · 1,2-ethanediol · additive · 13 copies · chains A, B, C, D

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

Pockets

7 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	839	0.83	0.85	102	empty
2	1192	0.83	0.84	137	EDO
3	413	0.65	0.79	40	empty
4	215	0.59	0.80	27	EDO, VD9
5	205	0.58	0.81	28	EDO, VD9

Interfaces

4 interfaces between chains.

C–D · 1118 Å² buried · 27 hydrogen bonds · protein-protein
A–B · 1078 Å² buried · 24 hydrogen bonds · protein-protein
B–D · 471 Å² buried · 4 hydrogen bonds · protein-protein
A–C · 299 Å² buried · 5 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 4 disulfide (disulfide).

Compared structures

4WW8 · Crystal structure of human carbonic anhydrase isozyme XII with… · the same entry in another collection · chain D against D, TM-score 1.00
O43570 · AlphaFold monomer V2.0 prediction for carbonic anhydrase 12 (O43570) · 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 O43570
Elsewhere: RCSB PDB 4WW8 · PDBe 4WW8 · UniProt O43570

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