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MolNFT v1 · #163023 · protein

Human carbonic anhydrase II in complex with fluorinated benzenesulfonamide

6RQI · Carbonic anhydrase 2: “Human carbonic anhydrase II in complex with fluorinated benzenesulfonamide”. X-ray diffraction, 6 ligands (BE7, FBW, BGC), 1 pocket (best druggability 0.56). MolNFT v1 #163023 on GenesisL1: 3D structure…

PDB
6RQI
Type
protein
Length
257 residues
Chains
1
Method
x-ray diffraction
Collection
MolNFT v1 / PDB
Contract
0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner
0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule
Carbonic anhydrase 2
EC
4.2.1.1
UniProt
P00918
Ligands
BE7, FBW, BGC, GLC, ZN, HG
Pockets
1 · best druggability 0.56

Structure

x-ray diffraction · 1 distinct chain · 15% helix, 30% strand (DSSP).

ChainMoleculeTypeResiduesSecondary structureUniProt
ACarbonic anhydrase 2 (EC 4.2.1.1)protein25715% helix, 30% strandP00918

Ligands and binding sites

  • BE7 · (4-carboxyphenyl)(chloro)mercury · ligand · chains A
  • FBW · 3-fluorobenzenesulfonamide · ligand · chains A
  • BGC · beta-D-glucopyranose · sugar · 2 copies · chains A
  • GLC · alpha-D-glucopyranose · sugar · 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

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

PocketVolume (ų)DruggabilityBuriednessLining residuesInside
11560.560.8129FBW

Compared structures

  • 6RQI · Human Carbonic Anhydrase II in complex with fluorinated benzenesulfonamide · 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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