MolNFT v1 · #104398 · protein
Crystal structure of 2-mercapto-4-methylphenol bound to human carbonic anhydrase II
4Q99 · Carbonic anhydrase 2: “Crystal structure of 2-mercapto-4-methylphenol bound to human carbonic anhydrase II”. X-ray diffraction, 3 ligands (HT4, MBO, ZN), 1 pocket (best druggability 0.57). MolNFT v1 #104398 on GenesisL1: 3D…
- PDB
- 4Q99
- 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
- HT4, MBO, ZN
- Pockets
- 1 · best druggability 0.57
Structure
x-ray diffraction · 1 distinct chain · 15% helix, 30% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Carbonic anhydrase 2 (EC 4.2.1.1) | protein | 257 | 15% helix, 30% strand | P00918 |
Ligands and binding sites
- HT4 · 4-methyl-2-sulfanylphenol · ligand · chains A
- MBO · Mercuribenzoic acid · ligand · chains A
- ZN · Zinc ion · metal · chains A
- GOL · Glycerol · additive · chains A
- DMS · Dimethyl sulfoxide · 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 | 149 | 0.57 | 0.82 | 29 | HT4, GOL |
Compared structures
- 4Q99 · Crystal structure of 2-mercapto-4-methylphenol bound to human carbonic anhydrase II · 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 4Q99 · PDBe 4Q99 · UniProt P00918
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