MolNFT v1 · #122115 · protein
Crystal structure of B. pseudomallei fabi in complex with NAD and triclosan
5IFL · Enoyl-[acyl-carrier-protein] reductase [NADH]: “Crystal structure of B. pseudomallei fabi in complex with NAD and triclosan”. X-ray diffraction, 2 ligands (TCL, NAD), 20 pockets (best druggability 0.85). MolNFT v1 #122115 on…
- PDB
- 5IFL
- Type
- protein
- Length
- 4,080 residues
- Chains
- 16
- 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
- TCL, NAD
- Pockets
- 20 · best druggability 0.85
Structure
x-ray diffraction · 1 distinct chain · 47% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| B, A, C, D, E, F, G, H, I, J, K, L, M, N, O, P | Enoyl-[acyl-carrier-protein] reductase [NADH] (EC 1.3.1.9) | protein | 255 | 47% helix, 17% strand | A0A069B9A4 |
Ligands and binding sites
- TCL · Triclosan · ligand · 16 copies · chains B, A, C, D, E, F, G, H, I, J, K, L, M, N, O, P
- NAD · Nicotinamide-adenine-dinucleotide · ligand · 16 copies · chains B, A, C, D, E, F, G, H, I, J, K, L, M, N, O, P
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 20 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1131 | 0.85 | 0.86 | 51 | empty |
| 2 | 1137 | 0.84 | 0.86 | 55 | empty |
| 3 | 1132 | 0.84 | 0.85 | 53 | empty |
| 4 | 1170 | 0.84 | 0.85 | 55 | empty |
| 5 | 716 | 0.83 | 0.86 | 54 | TCL, NAD |
Interfaces
31 interfaces between chains.
- M–N · 1663 Ų buried · 35 hydrogen bonds · protein-protein
- B–A · 1656 Ų buried · 30 hydrogen bonds · protein-protein
- K–L · 1654 Ų buried · 32 hydrogen bonds · protein-protein
- E–F · 1649 Ų buried · 34 hydrogen bonds · protein-protein
- C–D · 1645 Ų buried · 35 hydrogen bonds · protein-protein
Compared structures
- 5IFL · Crystal structure of B. pseudomallei FabI in complex with NAD and triclosan · 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 5IFL · PDBe 5IFL · UniProt A0A069B9A4
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