MolNFT v1 · #105981 · protein
Crystal structure of enoyl acp reductase from burkholderia pseudomallei in complex with afn-1252
4RLH · Enoyl-[acyl-carrier-protein] reductase [NADH]: “Crystal structure of enoyl acp reductase from burkholderia pseudomallei in complex with afn-1252”. X-ray diffraction, 1 ligand (0WE), 9 pockets (best druggability 0.85). MolNFT v1…
- PDB
- 4RLH
- Type
- protein
- Length
- 1,022 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
- Q63SW7
- Ligands
- 0WE
- Pockets
- 9 · best druggability 0.85
Structure
x-ray diffraction · 2 distinct chains · 47% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, D | Enoyl-[acyl-carrier-protein] reductase [NADH] (EC 1.3.1.9) | protein | 253 | 46% helix, 17% strand | Q63SW7 |
| B, C | Enoyl-[acyl-carrier-protein] reductase [NADH] (EC 1.3.1.9) | protein | 258 | 47% helix, 17% strand | Q63SW7 |
Ligands and binding sites
- 0WE · N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(7-oxo-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl) propanamide · ligand · 4 copies · chains A, B, D, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
9 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1130 | 0.85 | 0.86 | 53 | empty |
| 2 | 619 | 0.79 | 0.84 | 49 | 0WE |
| 3 | 612 | 0.78 | 0.83 | 46 | 0WE |
| 4 | 677 | 0.73 | 0.79 | 47 | 0WE |
| 5 | 682 | 0.73 | 0.79 | 45 | 0WE |
Interfaces
6 interfaces between chains.
- A–D · 1680 Ų buried · 33 hydrogen bonds · protein-protein
- B–C · 1654 Ų buried · 33 hydrogen bonds · protein-protein
- D–C · 1340 Ų buried · 18 hydrogen bonds · protein-protein
- A–B · 1331 Ų buried · 14 hydrogen bonds · protein-protein
- B–D · 705 Ų buried · 6 hydrogen bonds · protein-protein
Compared structures
- 4RLH · Crystal structure of enoyl ACP reductase from Burkholderia pseudomallei 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 Q63SW7
- Elsewhere: RCSB PDB 4RLH · PDBe 4RLH · UniProt Q63SW7
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