MolNFT v1 · #121846 · protein
Crystal structure of B. pseudomallei fabi in complex with NAD and PT405
5I7F · Enoyl-[acyl-carrier-protein] reductase [NADH]: “Crystal structure of B. pseudomallei fabi in complex with NAD and PT405”. X-ray diffraction, 2 ligands (NAD, 68O), 20 pockets (best druggability 0.86). MolNFT v1 #121846 on GenesisL1…
- PDB
- 5I7F
- Type
- protein
- Length
- 3,084 residues
- Chains
- 12
- 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
- A0A069B9A4
- Ligands
- NAD, 68O
- Pockets
- 20 · best druggability 0.86
Structure
x-ray diffraction · 1 distinct chain · 46% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| B, E, H, C, A, F, G, D, I, K, L, J | Enoyl-[acyl-carrier-protein] reductase [NADH] (EC 1.3.1.9) | protein | 257 | 46% helix, 17% strand | A0A069B9A4 |
Ligands and binding sites
- NAD · Nicotinamide-adenine-dinucleotide · ligand · 12 copies · chains B, E, H, C, A, F, G, D, I, K, L, J
- 68O · 5-ethyl-4-fluoro-2-(2-fluorophenoxy)phenol · ligand · 12 copies · chains B, E, H, C, A, F, G, D, I, K, L, J
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 17 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1079 | 0.86 | 0.87 | 99 | NAD, 68O |
| 2 | 550 | 0.85 | 0.90 | 62 | NAD, 68O |
| 3 | 1147 | 0.84 | 0.86 | 52 | empty |
| 4 | 1149 | 0.84 | 0.86 | 54 | empty |
| 5 | 1144 | 0.84 | 0.85 | 53 | empty |
Interfaces
25 interfaces between chains.
- I–L · 1671 Ų buried · 35 hydrogen bonds · protein-protein
- K–J · 1657 Ų buried · 35 hydrogen bonds · protein-protein
- F–D · 1646 Ų buried · 33 hydrogen bonds · protein-protein
- A–G · 1646 Ų buried · 36 hydrogen bonds · protein-protein
- E–C · 1642 Ų buried · 32 hydrogen bonds · protein-protein
Compared structures
- 5I7F · Crystal structure of B. pseudomallei FabI in complex with NAD and PT405 · the same entry in another collection · chain B against B, 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 A0A069B9A4
- Elsewhere: RCSB PDB 5I7F · PDBe 5I7F · UniProt A0A069B9A4
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