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MolNFT v1 · #164464 · protein

Crystal structure of (3AR,4S,9BS)-4-(4-hydroxyphenyl)-3A,4,5,9B- tetrahydro-3H-CYCLOPENTA[C]QUINOLINE-8-sulfonamide with carbonic anhydrase 2

6SYS: “Crystal structure of (3AR,4S,9BS)-4-(4-hydroxyphenyl)-3A,4,5,9B…”. X-ray diffraction, 2 ligands (LZW, ZN), 1 pocket (best druggability 0.57). MolNFT v1 #164464 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB
6SYS
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
LZW, 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

  • LZW · (4~{S})-4-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1~{H}-cyclopenta[c]quinoline-8-sulfonamide · ligand · 2 copies · 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
11560.570.8226GOL, LZW

Compared structures

  • 6SYS · Crystal structure of (3aR,4S,9bS)-4-(4-hydroxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c… · 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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