MolNFT v1 · #49445 · protein
Crystal structure of the complex of hcaii with an indane-sulfonamide inhibitor
2QO8 · Carbonic anhydrase 2: “Crystal structure of the complex of hcaii with an indane-sulfonamide inhibitor”. X-ray diffraction, 3 ligands (MBO, 3CC, ZN), 2 pockets (best druggability 0.57). MolNFT v1 #49445 on GenesisL1: 3D structure…
- PDB
- 2QO8
- Type
- protein
- Length
- 259 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
- MBO, 3CC, ZN
- Pockets
- 2 · best druggability 0.57
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 | 259 | 15% helix, 32% strand | P00918 |
Ligands and binding sites
- MBO · Mercuribenzoic acid · ligand · chains A
- 3CC · N-[(2R)-5-(aminosulfonyl)-2,3-dihydro-1H-inden-2-yl]-2-propylpentanamide · ligand · chains A
- ZN · Zinc ion · metal · chains A
- GOL · Glycerol · 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.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 152 | 0.57 | 0.82 | 24 | 3CC, GOL |
| 2 | 55 | 0.28 | 0.74 | 17 | empty |
Compared structures
- 2QO8 · Crystal structure of the complex of hcaii with an indane-sulfonamide inhibitor · 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
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 2QO8 · PDBe 2QO8 · UniProt P00918
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