MolNFT v1 · #142843 · protein
Crystal structure of enoyl-acp reductase from acinetobacter baumannii in complex with NAD and afn-1252
6AHE · Enoyl-[acyl-carrier-protein] reductase [NADH]: “Crystal structure of enoyl-acp reductase from acinetobacter baumannii in complex with NAD and afn-1252”. X-ray diffraction, 2 ligands (NAD, 0WE), 13 pockets (best druggability 0.85).…
- PDB
- 6AHE
- Type
- protein
- Length
- 1,040 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
- A0A2J1CZK4
- Ligands
- NAD, 0WE
- Pockets
- 13 · best druggability 0.85
Structure
x-ray diffraction · 1 distinct chain · 48% helix, 14% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, D, C, B | Enoyl-[acyl-carrier-protein] reductase [NADH] (EC 1.3.1.9) | protein | 260 | 48% helix, 14% strand | A0A2J1CZK4 |
Ligands and binding sites
- NAD · Nicotinamide-adenine-dinucleotide · ligand · 4 copies · chains A, D, C, B
- 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, D, C, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
13 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1127 | 0.85 | 0.86 | 75 | empty |
| 2 | 941 | 0.81 | 0.83 | 80 | NAD, 0WE |
| 3 | 628 | 0.80 | 0.85 | 59 | NAD, 0WE |
| 4 | 569 | 0.79 | 0.85 | 50 | NAD, 0WE |
| 5 | 573 | 0.78 | 0.84 | 50 | NAD, 0WE |
Interfaces
6 interfaces between chains.
- C–B · 1798 Ų buried · 41 hydrogen bonds · protein-protein
- A–D · 1769 Ų buried · 38 hydrogen bonds · protein-protein
- D–B · 1395 Ų buried · 16 hydrogen bonds · protein-protein
- A–C · 1386 Ų buried · 15 hydrogen bonds · protein-protein
- A–B · 713 Ų buried · 16 hydrogen bonds · protein-protein
Compared structures
- 6AHE · Crystal structure of enoyl-ACP reductase from Acinetobacter baumannii in complex with NAD… · 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 A0A2J1CZK4
- Elsewhere: RCSB PDB 6AHE · PDBe 6AHE · UniProt A0A2J1CZK4
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