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Human carbonic anhydrase II complexed with 1-(4-(4-(2- (ISOPROPYLSULFONYL)PHENYLAMINO)-1H-PYRROLO[2,3-B]PYRIDIN-6-ylamino)- 3-METHOXYPHENYL)PIPERIDIN-4-ol

Analyse Human carbonic anhydrase II complexed with 1-(4-(4-(2… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB
3OY0
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
OY0, ZN
Pockets
1 · best druggability 0.57

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

  • OY0 · (2S)-2-tert-butyl-N-(4-sulfamoylphenyl)pentanamide · ligand · chains A
  • ZN · Zinc ion · metal · chains A
  • GOL · Glycerol · additive · chains A
  • DMS · Dimethyl sulfoxide · 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
11320.570.8326OY0, GOL

Compared structures

  • 3OY0 · Human Carbonic Anhydrase II complexed with 1-(4-(4-(2-(ISOPROPYLSULFONYL)PHENYLAMINO)-1H-P… · 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 1.00

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