MolNFT v1 · #94345 · protein
Crystal structure of human carbonic anhydrase isozyme xiii with the inhibitor.
4HU1 · Carbonic anhydrase 13: “Crystal structure of human carbonic anhydrase isozyme xiii with the inhibitor.”. X-ray diffraction, 2 ligands (V13, ZN), 4 pockets (best druggability 0.67). MolNFT v1 #94345 on GenesisL1: 3D structure…
- PDB
- 4HU1
- Type
- protein
- Length
- 519 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
- V13, ZN
- Pockets
- 4 · best druggability 0.67
Structure
x-ray diffraction · 2 distinct chains · 15% helix, 31% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| B | Carbonic anhydrase 13 (EC 4.2.1.1) | protein | 260 | 15% helix, 32% strand | Q8N1Q1 |
| A | Carbonic anhydrase 13 (EC 4.2.1.1) | protein | 259 | 16% helix, 31% strand | Q8N1Q1 |
Ligands and binding sites
- V13 · 2,3,5,6-tetrafluoro-4-[(2-hydroxyethyl) sulfonyl]benzenesulfonamide · ligand · 2 copies · chains B, A
- ZN · Zinc ion · metal · 2 copies · chains B, A
- EDO · 1,2-ethanediol · additive · 7 copies · chains B, A
- PEG · Di(hydroxyethyl)ether · additive · chains 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 | 219 | 0.67 | 0.85 | 36 | EDO |
| 2 | 211 | 0.58 | 0.80 | 29 | V13 |
| 3 | 207 | 0.56 | 0.79 | 28 | V13 |
| 4 | 106 | 0.44 | 0.78 | 22 | empty |
Interfaces
1 interface between chains.
- B–A · 722 Ų buried · 3 hydrogen bonds · protein-protein
Compared structures
- 4HU1 · Crystal structure of human carbonic anhydrase isozyme XIII with the inhibitor. · the same entry in another collection · chain B against B, TM-score 1.00
- Q8N1Q1 · AlphaFold monomer V2.0 prediction for carbonic anhydrase 13 (Q8N1Q1) · a predicted model of the same protein · chain A 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 Q8N1Q1
- Elsewhere: RCSB PDB 4HU1 · PDBe 4HU1 · UniProt Q8N1Q1
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