MolNFT v1 · #83059 · protein
Crystal structure of 19F probe-labeled hcai in complex with acetazolamide
3W6H · Carbonic anhydrase 1: “Crystal structure of 19F probe-labeled hcai in complex with acetazolamide”. X-ray diffraction, 3 ligands (FLB, AZM, ZN), 3 pockets (best druggability 0.84). MolNFT v1 #83059 on GenesisL1: 3D structure, binding…
- PDB
- 3W6H
- Type
- protein
- Length
- 512 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Carbonic anhydrase 1
- EC
- 4.2.1.1
- UniProt
- P00915
- Ligands
- FLB, AZM, ZN
- Pockets
- 3 · best druggability 0.84
Structure
x-ray diffraction · 1 distinct chain · 16% helix, 32% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Carbonic anhydrase 1 (EC 4.2.1.1) | protein | 256 | 16% helix, 32% strand | P00915 |
Ligands and binding sites
- FLB · 1-(2-ethoxyethoxy)-3,5-bis(trifluoromethyl)benzene · ligand · 2 copies · chains A, B
- AZM · 5-acetamido-1,3,4-thiadiazole-2-sulfonamide · ligand · 2 copies · chains A, B
- ZN · Zinc ion · metal · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1079 | 0.84 | 0.85 | 104 | FLB, ZN, AZM |
| 2 | 105 | 0.42 | 0.77 | 17 | empty |
| 3 | 53 | 0.28 | 0.74 | 14 | empty |
Interfaces
1 interface between chains.
- A–B · 648 Ų buried · 7 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 covalent (covalent ligand).
Compared structures
- 3W6H · Crystal structure of 19F probe-labeled hCAI in complex with acetazolamide · the same entry in another collection · chain A against A, TM-score 1.00
- P00915 · AlphaFold monomer V2.0 prediction for carbonic anhydrase 1 (P00915) · a predicted model of the same protein · chain B 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 P00915
- Elsewhere: RCSB PDB 3W6H · PDBe 3W6H · UniProt P00915
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