Research workbench
Crystal structure of S114A mutant of hsad from mycobacterium tuberculosis in complex with hopoda
Analyse Crystal structure of S114A mutant of hsad from mycobacterium tuberculosis in… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 2WUE
- Type
- protein
- Length
- 565 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoate hydrolase bphd
- EC
- 3.7.1.8
- UniProt
- P96851
- Ligands
- KEK, SCN
- Pockets
- 4 · best druggability 0.75
Structure
x-ray diffraction · 2 distinct chains · 45% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | 2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoate hydrolase bphd (EC 3.7.1.8) | protein | 283 | 43% helix, 18% strand | P96851 |
| B | 2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoate hydrolase bphd (EC 3.7.1.8) | protein | 282 | 46% helix, 18% strand | P96851 |
Ligands and binding sites
- KEK · (3E,5R)-8-(2-chlorophenyl)-5-methyl-2,6-dioxooct-3-enoate · ligand · chains B
- SCN · Thiocyanate ion · ion · 2 copies · 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, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 582 | 0.75 | 0.82 | 63 | empty |
| 2 | 589 | 0.71 | 0.79 | 77 | empty |
| 3 | 431 | 0.69 | 0.80 | 44 | KEK |
| 4 | 286 | 0.57 | 0.77 | 42 | empty |
Interfaces
1 interface between chains.
- A–B · 507 Ų buried · 2 hydrogen bonds · protein-protein
Compared structures
- 2WUE · Crystal structure of S114A mutant of HsaD from Mycobacterium tuberculosis in complex with… · the same entry in another collection · chain A against A, TM-score 1.00
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 P96851
- Elsewhere: RCSB PDB 2WUE · PDBe 2WUE · UniProt P96851
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