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MolNFT v1 · #9867 · protein

Carbonic anhydrase II (F131V) complexed with 4-(aminosulfonyl)-N-[(2, 5-DIFLUOROPHENYL)METHYL]-benzamide

1I9N: “Carbonic anhydrase II (F131V) complexed with 4-(aminosulfonyl)-N-[(2, 5-DIFLUOROPHENYL)METHYL]-benzamide”. X-ray diffraction, 3 ligands (IOA, ZN, HG), 2 pockets (best druggability 0.57). MolNFT v1 #9867 on GenesisL1: 3D structure…

PDB
1I9N
Type
protein
Length
258 residues
Chains
1
Method
x-ray diffraction
Collection
MolNFT v1 / PDB
Contract
0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner
0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule
Carbonic anhydrase II
EC
4.2.1.1
UniProt
P00918
Ligands
IOA, ZN, HG
Pockets
2 · best druggability 0.57

Structure

x-ray diffraction · 1 distinct chain · 14% helix, 31% strand (DSSP).

ChainMoleculeTypeResiduesSecondary structureUniProt
ACarbonic anhydrase II (EC 4.2.1.1)protein25814% helix, 31% strandP00918

Ligands and binding sites

  • IOA · 4-(aminosulfonyl)-N-[(2,5-difluorophenyl)methyl]-benzamide · ligand · chains A
  • ZN · Zinc ion · metal · chains A
  • HG · Mercury (II) ion · metal · chains A

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
11930.570.8027IOA
2680.300.7416empty

Compared structures

  • 1I9N · Carbonic anhydrase II (F131V) complexed with 4-(aminosulfonyl)-N-[(2,5-DIFLUOROPHENYL)METH… · the same entry in another collection · chain A against A, TM-score 1.00
  • P00918 · AlphaFold monomer V2.0 prediction for carbonic anhydrase 2 (P00918) · a predicted model of the same protein · chain A against A, TM-score 0.99

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