MolNFT v1 · #104043 · protein
Crystal structure of human carbonic anhydrase isozyme II with inhibitor
4PYX · Carbonic anhydrase 2: “Crystal structure of human carbonic anhydrase isozyme II with inhibitor”. X-ray diffraction, 2 ligands (V90, ZN), 1 pocket (best druggability 0.60). MolNFT v1 #104043 on GenesisL1: 3D structure, binding sites…
- PDB
- 4PYX
- 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
- V90, ZN
- Pockets
- 1 · best druggability 0.60
Structure
x-ray diffraction · 1 distinct chain · 16% helix, 31% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Carbonic anhydrase 2 (EC 4.2.1.1) | protein | 257 | 16% helix, 31% strand | P00918 |
Ligands and binding sites
- V90 · 2-(cyclooctylamino)-3,5,6-trifluoro-4-[(2-hydroxyethyl)sulfanyl]benzenesulfonamide · ligand · chains A
- ZN · Zinc ion · metal · chains A
- DMS · Dimethyl sulfoxide · additive · chains A
- MES · 2-(N-morpholino)-ethanesulfonic acid · 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.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 177 | 0.60 | 0.82 | 26 | V90 |
Compared structures
- 4PYX · Crystal structure of human carbonic anhydrase isozyme II with 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 1.00
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 4PYX · PDBe 4PYX · UniProt P00918
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