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MolNFT v1 · #170837 · protein

Metala-carborane di-ethyl-sulfonamide (cis isomer) in complex with ca IX mimic

6YKH · Carbonic anhydrase 2: “Metala-carborane di-ethyl-sulfonamide (cis isomer) in complex with ca IX mimic”. X-ray diffraction, 2 ligands (OWK, ZN), 1 pocket (best druggability 0.56). MolNFT v1 #170837 on GenesisL1: 3D structure, binding…

PDB
6YKH
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
OWK, ZN
Pockets
1 · best druggability 0.56

Structure

x-ray diffraction · 1 distinct chain · 16% helix, 30% strand (DSSP).

ChainMoleculeTypeResiduesSecondary structureUniProt
ACarbonic anhydrase 2 (EC 4.2.1.1)protein25716% helix, 30% strandP00918

Ligands and binding sites

  • OWK · Metala-Carborane di-ethyl-sulfonamide · ligand · chains A
  • ZN · Zinc 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
11610.560.8125OWK

Modifications

Observed in the structure: 1 covalent (covalent ligand).

Compared structures

  • 6YKH · Metala-Carborane di-ethyl-sulfonamide (cis isomer) in complex with CA IX mimic · 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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