MolNFT v1 · #161291 · protein
Protein-aromatic foldamer complex crystal structure
6Q9T · Carbonic anhydrase 2: “Protein-aromatic foldamer complex crystal structure”. X-ray diffraction, 8 ligands (ZY9, QVS, QUK), 2 pockets (best druggability 0.73). MolNFT v1 #161291 on GenesisL1: 3D structure, binding sites and pockets…
- PDB
- 6Q9T
- Type
- protein
- Length
- 237 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
- ZY9, QVS, QUK, QVE, 6H0, QUJ, QDD, ZN
- Pockets
- 2 · best druggability 0.73
Structure
x-ray diffraction · 1 distinct chain · 15% helix, 32% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Carbonic anhydrase 2 (EC 4.2.1.1) | protein | 237 | 15% helix, 32% strand | P00918 |
Ligands and binding sites
- ZY9 · 6-(aminomethyl)pyridine-2-carboxylic acid · ligand · 6 copies · chains A
- QVS · 8-azanyl-4-oxidanyl-quinoline-2-carboxylic acid · ligand · 2 copies · chains A
- QUK · 8-azanyl-4-(3-azanylpropoxy)quinoline-2-carboxylic acid · ligand · 2 copies
- QVE · 8-azanyl-4-(2-hydroxy-2-oxoethyloxy)quinoline-2-carboxylic acid · ligand · 2 copies · chains A
- 6H0 · ~{N}-[[3-(4-formamidobutoxy)phenyl]methyl]-4-sulfamoyl-benzamide · ligand · chains A
- QUJ · 8-azanyl-4-(2-methylpropoxy)quinoline-2-carboxylic acid · ligand
- QDD · 2-(8-azanyl-2-methanoyl-quinolin-4-yl)ethanoic acid · 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
2 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 141 | 0.73 | 0.91 | 28 | empty |
| 2 | 161 | 0.53 | 0.79 | 30 | ZN, 6H0 |
Compared structures
Analyse
- Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
- Every structure of UniProt P00918
- Elsewhere: RCSB PDB 6Q9T · PDBe 6Q9T · UniProt P00918
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