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Crystal structure of isoniazid-resistant S94A enoyl-ACP(COA) reductase mutant enzyme from mycobacterium tuberculosis uncomplexed
Analyse Crystal structure of isoniazid-resistant S94A enoyl-ACP(COA) reductase mutant… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 2IED
- Type
- protein
- Length
- 1,072 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Enoyl-[acyl-carrier-protein] reductase [NADH]
- EC
- 1.3.1.9
- UniProt
- P0A5Y6
- Pockets
- 12 · best druggability 0.86
Structure
x-ray diffraction · 1 distinct chain · 43% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D | Enoyl-[acyl-carrier-protein] reductase [NADH] (EC 1.3.1.9) | protein | 268 | 43% helix, 16% strand | P0A5Y6 |
Pockets
12 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 984 | 0.86 | 0.88 | 55 | empty |
| 2 | 626 | 0.81 | 0.85 | 51 | empty |
| 3 | 495 | 0.79 | 0.86 | 42 | empty |
| 4 | 462 | 0.78 | 0.85 | 48 | empty |
| 5 | 546 | 0.77 | 0.84 | 53 | empty |
Interfaces
6 interfaces between chains.
- A–B · 1538 Ų buried · 22 hydrogen bonds · protein-protein
- C–D · 1537 Ų buried · 22 hydrogen bonds · protein-protein
- A–D · 1480 Ų buried · 22 hydrogen bonds · protein-protein
- B–C · 1407 Ų buried · 21 hydrogen bonds · protein-protein
- A–C · 729 Ų buried · 9 hydrogen bonds · protein-protein
Compared structures
- 2IED · CRYSTAL STRUCTURE of ISONIAZID-RESISTANT S94A ENOYL-ACP(COA) REDUCTASE MUTANT ENZYME FROM… · 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 P0A5Y6
- Elsewhere: RCSB PDB 2IED · PDBe 2IED · UniProt P0A5Y6
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