MolNFT v1 · #162959 · protein
Human carbonic anhydrase II mutant T199V bound by 2-(cyclooctylamino)- 3,5,6-trifluoro-4-[(2-HYDROXYETHYL)THIO]BENZENESULFONAMIDE
6ROF · Carbonic anhydrase 2: “Human carbonic anhydrase II mutant T199V bound by 2-(cyclooctylamino)…”. X-ray diffraction, 4 ligands (BCN, V90, ZN), 1 pocket (best druggability 0.59). MolNFT v1 #162959 on GenesisL1: 3D structure, binding…
- PDB
- 6ROF
- Type
- protein
- Length
- 258 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
- BCN, V90, ZN, NA
- Pockets
- 1 · best druggability 0.59
Structure
x-ray diffraction · 1 distinct chain · 16% helix, 30% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Carbonic anhydrase 2 (EC 4.2.1.1) | protein | 258 | 16% helix, 30% strand | P00918 |
Ligands and binding sites
- BCN · Bicine · ligand · chains A
- V90 · 2-(cyclooctylamino)-3,5,6-trifluoro-4-[(2-hydroxyethyl)sulfanyl]benzenesulfonamide · ligand · chains A
- ZN · Zinc ion · metal · chains A
- NA · Sodium ion · metal · 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 | 180 | 0.59 | 0.82 | 26 | V90 |
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 6ROF · PDBe 6ROF · UniProt P00918
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