MolNFT v1 · #123910 · protein
Crystal structure of hsad bound to 3,5-dichloro-4- hydroxybenzenesulphonic acid
5JZ9 · 4,5:9,10-diseco-3-hydroxy-5,9,17-trioxoandrosta-1(10),2…: “Crystal structure of hsad bound to 3,5-dichloro-4- hydroxybenzenesulphonic acid”. X-ray diffraction, 1 ligand (6OR), 6 pockets (best druggability 0.79). MolNFT v1 #123910 on…
- PDB
- 5JZ9
- Type
- protein
- Length
- 568 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 4,5:9,10-diseco-3-hydroxy-5,9,17-trioxoandrosta-1(10),2- diene-4-oate hydrolase
- EC
- 3.7.1.17, 3.7.1.8
- UniProt
- P9WNH4
- Ligands
- 6OR
- Pockets
- 6 · best druggability 0.79
Structure
x-ray diffraction · 1 distinct chain · 44% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | 4,5:9,10-diseco-3-hydroxy-5,9,17-trioxoandrosta-1(10),2- diene-4-oate hydrolase (EC 3.7.1.17, 3.7.1.8) | protein | 284 | 44% helix, 18% strand | P9WNH4 |
Ligands and binding sites
- 6OR · 3,5-dichloro-4-hydroxybenzene-1-sulfonic acid · ligand · 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, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 97 | 0.79 | 0.99 | 21 | empty |
| 2 | 620 | 0.75 | 0.82 | 68 | 6OR |
| 3 | 666 | 0.74 | 0.80 | 74 | 6OR |
| 4 | 94 | 0.42 | 0.78 | 14 | empty |
| 5 | 107 | 0.41 | 0.77 | 22 | empty |
Interfaces
1 interface between chains.
- A–B · 666 Ų buried · 11 hydrogen bonds · protein-protein
Compared structures
- 5JZ9 · Crystal structure of HsaD bound to 3,5-dichloro-4-hydroxybenzenesulphonic acid · the same entry in another collection · chain A against A, TM-score 1.00
- P9WNH4 · AlphaFold monomer V2.0 prediction for 4,5:9,10-diseco-3-hydroxy-5,9,17-trioxoandrosta-1(10… · 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 P9WNH4
- Elsewhere: RCSB PDB 5JZ9 · PDBe 5JZ9 · UniProt P9WNH4
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