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MolNFT v1 · #37058 · protein

Human carbonic anhydrase I complexed with a two-prong inhibitor

2FOY · Carbonic anhydrase 1: “Human carbonic anhydrase I complexed with a two-prong inhibitor”. X-ray diffraction, 2 ligands (B30, ZN), 2 pockets (best druggability 0.85). MolNFT v1 #37058 on GenesisL1: 3D structure, binding sites and…

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).

ChainMoleculeTypeResiduesSecondary structureUniProt
ACarbonic anhydrase 1 (EC 4.2.1.1)protein25616% helix, 30% strandP00915
BCarbonic anhydrase 1 (EC 4.2.1.1)protein25717% helix, 30% strandP00915

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.

PocketVolume (ų)DruggabilityBuriednessLining residuesInside
110780.850.86100B30
2560.270.7316empty

Interfaces

1 interface between chains.

  • A–B · 500 Ų 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

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