MolNFT v1 · #127289 · protein

Crystal structure of human carbonic anhydrase isozyme XII with 2,3,5, 6-tetrafluoro-4-(PROPYLTHIO)BENZENESULFONAMIDE

5MSA · Carbonic anhydrase 12: “Crystal structure of human carbonic anhydrase isozyme XII with 2,3,5…”. X-ray diffraction, 2 ligands (3TV, ZN), 9 pockets (best druggability 0.84). MolNFT v1 #127289 on GenesisL1: 3D structure, binding sites…

PDB: 5MSA
Type: protein
Length: 1,045 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: 3TV, ZN
Pockets: 9 · best druggability 0.84

Structure

x-ray diffraction · 2 distinct chains · 17% helix, 32% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B, D	Carbonic anhydrase 12 (EC 4.2.1.1)	protein	261	17% helix, 32% strand	O43570
C	Carbonic anhydrase 12 (EC 4.2.1.1)	protein	262	17% helix, 32% strand	O43570

Ligands and binding sites

3TV · 2,3,5,6-tetrafluoro-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 · 12 copies · chains A, B, C, D
PEG · Di(hydroxyethyl)ether · additive · 4 copies · chains A, B, C, D
CIT · Citric acid · additive · 3 copies · chains 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, 8 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	743	0.84	0.87	101	EDO
2	859	0.83	0.86	101	empty
3	242	0.63	0.82	31	empty
4	341	0.62	0.78	47	EDO
5	227	0.61	0.81	28	3TV

Interfaces

5 interfaces between chains.

C–D · 1131 Å² buried · 27 hydrogen bonds · protein-protein
A–B · 1089 Å² buried · 27 hydrogen bonds · protein-protein
B–D · 470 Å² buried · 4 hydrogen bonds · protein-protein
A–C · 255 Å² buried · 3 hydrogen bonds · protein-protein
A–D · 10 Å² buried · 0 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 4 disulfide (disulfide).

Compared structures

5MSA · 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 5MSA · PDBe 5MSA · UniProt O43570

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