MolNFT v1 · #151749 · protein
Selenols: a new class of carbonic anhydrase inhibitors
6HWZ · Carbonic anhydrase 1: “Selenols: a new class of carbonic anhydrase inhibitors”. X-ray diffraction, 2 ligands (GXE, ZN), 6 pockets (best druggability 0.56). MolNFT v1 #151749 on GenesisL1: 3D structure, binding sites and pockets in…
- PDB
- 6HWZ
- 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
- GXE, ZN
- Pockets
- 6 · best druggability 0.56
Structure
x-ray diffraction · 1 distinct chain · 15% helix, 30% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Carbonic anhydrase 1 (EC 4.2.1.1) | protein | 256 | 15% helix, 30% strand | P00915 |
Ligands and binding sites
- GXE · benzeneselenol · 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
6 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 262 | 0.56 | 0.77 | 37 | empty |
| 2 | 139 | 0.55 | 0.82 | 22 | empty |
| 3 | 128 | 0.51 | 0.80 | 23 | GXE |
| 4 | 123 | 0.50 | 0.80 | 21 | GXE |
| 5 | 93 | 0.37 | 0.76 | 16 | empty |
Interfaces
1 interface between chains.
- A–B · 509 Ų buried · 6 hydrogen bonds · protein-protein
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 P00915
- Elsewhere: RCSB PDB 6HWZ · PDBe 6HWZ · UniProt P00915
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