Research workbench
Crystal structure of enoyl-[acyl-carrier-protein] reductase [NADH] (inha) from mycobacterium abscessus
Analyse Crystal structure of enoyl-[acyl-carrier-protein] reductase [NADH] (inha) from… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 7KLI
- Type
- protein
- Length
- 1,050 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
- B1MC30
- Ligands
- SO4
- Pockets
- 15 · best druggability 0.83
Structure
x-ray diffraction · 3 distinct chains · 44% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Enoyl-[acyl-carrier-protein] reductase [NADH] (EC 1.3.1.9) | protein | 259 | 45% helix, 17% strand | B1MC30 |
| B | Enoyl-[acyl-carrier-protein] reductase [NADH] (EC 1.3.1.9) | protein | 257 | 45% helix, 17% strand | B1MC30 |
| C, D | Enoyl-[acyl-carrier-protein] reductase [NADH] (EC 1.3.1.9) | protein | 267 | 43% helix, 19% strand | B1MC30 |
Ligands and binding sites
- SO4 · Sulfate ion · ion · 8 copies · chains A, B, C, D
- EDO · 1,2-ethanediol · additive · 6 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
15 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1189 | 0.83 | 0.84 | 55 | empty |
| 2 | 660 | 0.77 | 0.82 | 50 | EDO, SO4 |
| 3 | 721 | 0.74 | 0.79 | 51 | EDO, SO4 |
| 4 | 551 | 0.70 | 0.79 | 44 | empty |
| 5 | 532 | 0.69 | 0.78 | 49 | empty |
Interfaces
6 interfaces between chains.
- B–C · 1572 Ų buried · 14 hydrogen bonds · protein-protein
- A–D · 1567 Ų buried · 15 hydrogen bonds · protein-protein
- A–B · 1457 Ų buried · 19 hydrogen bonds · protein-protein
- C–D · 1360 Ų buried · 14 hydrogen bonds · protein-protein
- A–C · 614 Ų buried · 5 hydrogen bonds · protein-protein
Compared structures
- 7KLI · Crystal Structure of Enoyl-[acyl-carrier-protein] reductase [NADH] (InhA) 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 B1MC30
- Elsewhere: RCSB PDB 7KLI · PDBe 7KLI · UniProt B1MC30
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