MolNFT v1 · #53431 · protein
Crystal structure of S114A mutant of hsad from mycobacterium tuberculosis in complex with 4,9DSHA
2WUF · 2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoate hydrolase bphd: “Crystal structure of S114A mutant of hsad from mycobacterium tuberculosis in complex with 4,9DSHA”. X-ray diffraction, 2 ligands (KEM, SCN), 3 pockets (best druggability…
- PDB
- 2WUF
- Type
- protein
- Length
- 564 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
- KEM, SCN
- Pockets
- 3 · best druggability 0.75
Structure
x-ray diffraction · 1 distinct chain · 43% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | 2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoate hydrolase bphd (EC 3.7.1.8) | protein | 282 | 43% helix, 18% strand | P96851 |
Ligands and binding sites
- KEM · (3E,5R)-8-[(1s,3ar,4r,7as)-1-hydroxy-7A-methyl-5-oxooctahydro-1H-inden-4-yl]-5-methyl-2,6-dioxooct-3-enoate · ligand · chains B
- SCN · Thiocyanate ion · ion · chains A
- GOL · Glycerol · additive · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 886 | 0.75 | 0.79 | 114 | GOL |
| 2 | 400 | 0.71 | 0.82 | 47 | empty |
| 3 | 438 | 0.68 | 0.80 | 42 | KEM |
Interfaces
1 interface between chains.
- A–B · 537 Ų buried · 4 hydrogen bonds · protein-protein
Compared structures
- 2WUF · 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 2WUF · PDBe 2WUF · UniProt P96851
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