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Human carbonic anhydrase I complexed with a two-prong inhibitor

Analyse Human carbonic anhydrase I complexed with a two-prong inhibitor in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 2FOY
Type: protein
Length: 513 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Carbonic anhydrase 1
EC: 4.2.1.1
UniProt: P00915
Ligands: B30, ZN
Pockets: 2 · best druggability 0.85

Structure

x-ray diffraction · 2 distinct chains · 17% helix, 30% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Carbonic anhydrase 1 (EC 4.2.1.1)	protein	256	16% helix, 30% strand	P00915
B	Carbonic anhydrase 1 (EC 4.2.1.1)	protein	257	17% helix, 30% strand	P00915

Ligands and binding sites

B30 · {2,2'-[(2-{[4-(aminosulfonyl)benzoyl]amino}ethyl)imino]diacetato(2-)-kappao}copper · ligand · 6 copies · chains A, B
ZN · Zinc ion · metal · 2 copies · chains A, B

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

Pockets

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

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	1078	0.85	0.86	100	B30
2	56	0.27	0.73	16	empty

Interfaces

1 interface between chains.

A–B · 500 Å² buried · 10 hydrogen bonds · protein-protein

Compared structures

2FOY · Human Carbonic Anhydrase I complexed with a two-prong inhibitor · the same entry in another collection · chain A against A, TM-score 1.00
P00915 · AlphaFold monomer V2.0 prediction for carbonic anhydrase 1 (P00915) · a predicted model of the same protein · chain A 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 P00915
Elsewhere: RCSB PDB 2FOY · PDBe 2FOY · UniProt P00915

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