Research workbench
Crystal structure of hsad bound to 3,5-dichlorobenzene sulphonamide
Analyse Crystal structure of hsad bound to 3,5-dichlorobenzene sulphonamide in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 5JZB
- Type
- protein
- Length
- 563 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
- P9WNH5
- Ligands
- 6OT, PO4
- Pockets
- 5 · best druggability 0.78
Structure
x-ray diffraction · 2 distinct chains · 45% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | 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 | 282 | 44% helix, 18% strand | P9WNH5 |
| 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 | 281 | 45% helix, 18% strand | P9WNH5 |
Ligands and binding sites
- 6OT · 3,5-dichlorobenzene-1-sulfonamide · ligand · 2 copies · chains A, B
- PO4 · Phosphate ion · ion · chains A, B
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 | 101 | 0.78 | 0.98 | 21 | empty |
| 2 | 601 | 0.75 | 0.82 | 72 | 6OT |
| 3 | 613 | 0.74 | 0.81 | 61 | 6OT |
| 4 | 169 | 0.46 | 0.76 | 26 | PO4 |
| 5 | 58 | 0.27 | 0.73 | 10 | empty |
Interfaces
1 interface between chains.
- A–B · 637 Ų buried · 8 hydrogen bonds · protein-protein
Compared structures
- 5JZB · Crystal structure of HsaD bound to 3,5-dichlorobenzene sulphonamide · the same entry in another collection · chain A against A, TM-score 1.00
- P9WNH5 · 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 B 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 P9WNH5
- Elsewhere: RCSB PDB 5JZB · PDBe 5JZB · UniProt P9WNH5
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