MolNFT v1 · #125847 · protein
Crystal structure of human carbonic anhydrase isozyme xiii with 4-(1H- benzimidazol-1-ylacetyl)-2-chlorobenzenesulfonamide
5LLA · Carbonic anhydrase 13: “Crystal structure of human carbonic anhydrase isozyme xiii with 4-(1H…”. X-ray diffraction, 2 ligands (6YQ, ZN), 5 pockets (best druggability 0.70). MolNFT v1 #125847 on GenesisL1: 3D structure, binding sites…
- PDB
- 5LLA
- Type
- protein
- Length
- 516 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Carbonic anhydrase 13
- EC
- 4.2.1.1
- UniProt
- Q8N1Q1
- Ligands
- 6YQ, ZN
- Pockets
- 5 · best druggability 0.70
Structure
x-ray diffraction · 1 distinct chain · 16% helix, 31% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| B, A | Carbonic anhydrase 13 (EC 4.2.1.1) | protein | 258 | 16% helix, 31% strand | Q8N1Q1 |
Ligands and binding sites
- 6YQ · 4-[2-(benzimidazol-1-yl)ethanoyl]-2-chloranyl-benzenesulfonamide · ligand · 2 copies · chains B, A
- ZN · Zinc ion · metal · 2 copies · chains B, A
- CIT · Citric acid · additive · 2 copies · chains B, A
- EDO · 1,2-ethanediol · additive · 2 copies · chains B, A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 205 | 0.70 | 0.87 | 34 | EDO |
| 2 | 187 | 0.60 | 0.82 | 30 | 6YQ |
| 3 | 217 | 0.58 | 0.80 | 30 | 6YQ |
| 4 | 108 | 0.43 | 0.78 | 21 | empty |
| 5 | 95 | 0.36 | 0.75 | 23 | empty |
Interfaces
1 interface between chains.
- B–A · 734 Ų buried · 3 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 Q8N1Q1
- Elsewhere: RCSB PDB 5LLA · PDBe 5LLA · UniProt Q8N1Q1
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