MolNFT v1 · #63897 · protein
Crystal structure of inha bound to triclosan derivative
3FNF · Enoyl-[acyl-carrier-protein] reductase [NADH]: “Crystal structure of inha bound to triclosan derivative”. X-ray diffraction, 2 ligands (NAD, JPM), 10 pockets (best druggability 0.84). MolNFT v1 #63897 on GenesisL1: 3D structure…
- PDB
- 3FNF
- Type
- protein
- Length
- 1,035 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
- Ligands
- NAD, JPM
- Pockets
- 10 · best druggability 0.84
Structure
x-ray diffraction · 4 distinct chains · 45% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Enoyl-[acyl-carrier-protein] reductase [NADH] (EC 1.3.1.9) | protein | 268 | 46% helix, 18% strand | P0A5Y6 |
| B | Enoyl-[acyl-carrier-protein] reductase [NADH] (EC 1.3.1.9) | protein | 249 | 43% helix, 19% strand | P0A5Y6 |
| C | Enoyl-[acyl-carrier-protein] reductase [NADH] (EC 1.3.1.9) | protein | 261 | 44% helix, 17% strand | P0A5Y6 |
| D | Enoyl-[acyl-carrier-protein] reductase [NADH] (EC 1.3.1.9) | protein | 257 | 45% helix, 18% strand | P0A5Y6 |
Ligands and binding sites
- NAD · Nicotinamide-adenine-dinucleotide · ligand · 4 copies · chains A, B, C, D
- JPM · 5-benzyl-2-(2,4-dichlorophenoxy)phenol · ligand · 4 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
10 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 997 | 0.84 | 0.86 | 54 | empty |
| 2 | 978 | 0.82 | 0.83 | 87 | NAD, JPM |
| 3 | 640 | 0.82 | 0.86 | 55 | NAD, JPM |
| 4 | 621 | 0.79 | 0.84 | 48 | NAD, JPM |
| 5 | 534 | 0.77 | 0.84 | 52 | NAD, JPM |
Interfaces
6 interfaces between chains.
- A–B · 1585 Ų buried · 23 hydrogen bonds · protein-protein
- C–D · 1561 Ų buried · 20 hydrogen bonds · protein-protein
- A–D · 1489 Ų buried · 14 hydrogen bonds · protein-protein
- B–C · 1477 Ų buried · 18 hydrogen bonds · protein-protein
- A–C · 653 Ų buried · 10 hydrogen bonds · protein-protein
Compared structures
- 3FNF · Crystal structure of InhA bound to triclosan derivative · 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 3FNF · PDBe 3FNF · UniProt P0A5Y6
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