MolNFT v1 · #185425 · protein

Crystal structure of carbonic anhydrase XII with methyl 2-chloro-4- [(2-PHENYLETHYL)SULFANYL]-5-sulfamoylbenzoate

7PUW · Carbonic anhydrase 12: “Crystal structure of carbonic anhydrase XII with methyl 2-chloro-4…”. X-ray diffraction, 2 ligands (84I, ZN), 10 pockets (best druggability 0.85). MolNFT v1 #185425 on GenesisL1: 3D structure, binding sites…

PDB: 7PUW
Type: protein
Length: 1,044 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: 84I, ZN
Pockets: 10 · best druggability 0.85

Structure

x-ray diffraction · 1 distinct chain · 17% helix, 32% strand (DSSP).

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

Ligands and binding sites

84I · methyl 2-chloranyl-4-(2-phenylethylsulfanyl)-5-sulfamoyl-benzoate · ligand · 4 copies · chains A, B, C, D
ZN · Zinc ion · metal · 4 copies · chains A, B, C, D
EDO · 1,2-ethanediol · additive · 4 copies · chains B, C, D

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

Pockets

10 pockets found on a 1 Å grid, 8 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	742	0.85	0.88	93	empty
2	892	0.83	0.85	103	empty
3	697	0.68	0.76	59	empty
4	297	0.67	0.82	47	EDO
5	224	0.58	0.80	29	84I

Interfaces

5 interfaces between chains.

C–D · 1170 Å² buried · 26 hydrogen bonds · protein-protein
A–B · 1103 Å² buried · 23 hydrogen bonds · protein-protein
B–D · 473 Å² buried · 4 hydrogen bonds · protein-protein
A–C · 325 Å² buried · 5 hydrogen bonds · protein-protein
A–D · 13 Å² buried · 0 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 4 disulfide (disulfide).

Compared structures

7PUW · Crystal structure of carbonic anhydrase XII with methyl… · 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 7PUW · PDBe 7PUW · UniProt O43570

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