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Crystal structure of human carbonic anhydrase isozyme II with 2- chloro-5-[(6,7-dihydro-1H-[1,4]DIOXINO[2,3-F]BENZIMIDAZOL-2- YLSULFANYL)ACETYL]BENZENESULFONAMIDE

Analyse Crystal structure of human carbonic anhydrase isozyme II with 2… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB
3M67
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
E36, ZN
Pockets
2 · best druggability 0.59

Structure

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

ChainMoleculeTypeResiduesSecondary structureUniProt
ACarbonic anhydrase 2 (EC 4.2.1.1)protein25716% helix, 31% strandP00918

Ligands and binding sites

  • E36 · 2-chloro-5-[(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-ylsulfanyl)acetyl]benzenesulfonamide · ligand · chains A
  • ZN · Zinc ion · metal · chains A
  • DMS · Dimethyl sulfoxide · additive · 2 copies · 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
11530.590.8329E36, ZN, DMS
2550.260.7313empty

Compared structures

  • 3M67 · Crystal structure of human carbonic anhydrase isozyme II with… · 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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