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Human carbonic anhydrase II in complex with 4-(3-(3-phenoxypropyl) THIOUREIDO)BENZENESULFONAMIDE

Analyse Human carbonic anhydrase II in complex with 4-(3-(3-phenoxypropyl)… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB
7A6V
Type
protein
Length
258 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
R2W, ZN
Pockets
1 · best druggability 0.57

Structure

x-ray diffraction · 1 distinct chain · 16% helix, 31% strand (DSSP).

ChainMoleculeTypeResiduesSecondary structureUniProt
ACarbonic anhydrase 2 (EC 4.2.1.1)protein25816% helix, 31% strandP00918

Ligands and binding sites

  • R2W · 4-(3-(3-phenoxypropyl)thioureido)benzenesulfonamide · ligand · chains A
  • ZN · Zinc ion · metal · chains A
  • GOL · Glycerol · additive · 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
11540.570.8227GOL, R2W

Compared structures

  • 7A6V · Human Carbonic Anhydrase II in complex with 4-(3-(3-phenoxypropyl)thioureido)benzenesulfon… · 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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