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Crystal structure of carbonic anhydrase XII with methyl 4-chloro-2- cyclohexylsulfanyl-5-sulfamoylbenzoate

Analyse Crystal structure of carbonic anhydrase XII with methyl 4-chloro-2… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 7PUU
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: 84O, ZN
Pockets: 9 · best druggability 0.83

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

84O · methyl 4-chloranyl-2-cyclohexylsulfanyl-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 · 5 copies · chains A, B, D

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

Pockets

9 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	1195	0.83	0.84	130	EDO
2	900	0.83	0.85	103	empty
3	604	0.66	0.76	66	empty
4	224	0.60	0.81	27	84O
5	220	0.59	0.80	27	84O

Interfaces

4 interfaces between chains.

C–D · 1166 Å² buried · 28 hydrogen bonds · protein-protein
A–B · 1088 Å² buried · 22 hydrogen bonds · protein-protein
B–D · 471 Å² buried · 4 hydrogen bonds · protein-protein
A–C · 280 Å² buried · 0 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 4 disulfide (disulfide).

Compared structures

7PUU · 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 7PUU · PDBe 7PUU · UniProt O43570

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