MolNFT v1 · #129345 · protein
Crystal structure of human carbonic anhydrase isozyme xiii with 2- [(1S)-2,3-dihydro-1H-inden-1-ylamino]-3,5,6-trifluoro-4-[(2- HYDROXYETHYL)THIO]BENZENESULFONAMIDE
5OHH · Carbonic anhydrase 13: “Crystal structure of human carbonic anhydrase isozyme xiii with 2…”. X-ray diffraction, 5 ligands (BCN, LCP, 5DU), 4 pockets (best druggability 0.69). MolNFT v1 #129345 on GenesisL1: 3D structure, binding…
- PDB
- 5OHH
- Type
- protein
- Length
- 517 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
- BCN, LCP, 5DU, ZN, AZI
- Pockets
- 4 · best druggability 0.69
Structure
x-ray diffraction · 2 distinct chains · 16% helix, 31% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| B | Carbonic anhydrase 13 (EC 4.2.1.1) | protein | 258 | 17% helix, 31% strand | Q8N1Q1 |
| A | Carbonic anhydrase 13 (EC 4.2.1.1) | protein | 259 | 16% helix, 32% strand | Q8N1Q1 |
Ligands and binding sites
- BCN · Bicine · ligand · chains B, A
- LCP · Perchlorate ion · ligand · chains B
- 5DU · 2-[(1S)-2,3-dihydro-1H-inden-1-ylamino]-3,5,6-trifluoro-4-[(2-hydroxyethyl)sulfanyl]benzenesulfonamide · ligand · chains B
- ZN · Zinc ion · metal · 2 copies · chains B, A
- AZI · Azide ion · ion · chains B
- EDO · 1,2-ethanediol · additive · 7 copies · chains B, A
- CIT · Citric acid · additive · 4 copies · chains B, A
- PEG · Di(hydroxyethyl)ether · additive · 2 copies · chains B, A
- ACT · Acetate ion · additive · 2 copies · chains B, A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 199 | 0.69 | 0.87 | 34 | EDO |
| 2 | 179 | 0.58 | 0.81 | 29 | ACT |
| 3 | 201 | 0.56 | 0.79 | 26 | ZN, AZI, ACT, 5DU |
| 4 | 115 | 0.44 | 0.77 | 27 | empty |
Interfaces
1 interface between chains.
- B–A · 730 Ų buried · 2 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 5OHH · PDBe 5OHH · UniProt Q8N1Q1
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