MolNFT v1 · #85741 · protein
Crystal structure of S. aureus fabi (P43212)
4ALM · Enoyl-[acyl-carrier-protein] reductase [NADPH]: “Crystal structure of S. aureus fabi (P43212)”. X-ray diffraction, 1 ligand (SO4), 15 pockets (best druggability 0.77). MolNFT v1 #85741 on GenesisL1: 3D structure, binding sites and…
- PDB
- 4ALM
- Type
- protein
- Length
- 976 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Enoyl-[acyl-carrier-protein] reductase [NADPH]
- EC
- 1.3.1.10
- UniProt
- Q7A6D8
- Ligands
- SO4
- Pockets
- 15 · best druggability 0.77
Structure
x-ray diffraction · 4 distinct chains · 48% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Enoyl-[acyl-carrier-protein] reductase [NADPH] (EC 1.3.1.10) | protein | 264 | 47% helix, 17% strand | Q7A6D8 |
| B | Enoyl-[acyl-carrier-protein] reductase [NADPH] (EC 1.3.1.10) | protein | 242 | 49% helix, 14% strand | Q7A6D8 |
| C | Enoyl-[acyl-carrier-protein] reductase [NADPH] (EC 1.3.1.10) | protein | 224 | 51% helix, 17% strand | Q7A6D8 |
| D | Enoyl-[acyl-carrier-protein] reductase [NADPH] (EC 1.3.1.10) | protein | 246 | 44% helix, 16% strand | Q7A6D8 |
Ligands and binding sites
- SO4 · Sulfate ion · ion · 13 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
15 pockets found on a 1 Å grid, 8 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 755 | 0.77 | 0.81 | 85 | SO4 |
| 2 | 74 | 0.72 | 0.96 | 18 | SO4 |
| 3 | 341 | 0.67 | 0.81 | 32 | SO4 |
| 4 | 316 | 0.57 | 0.77 | 39 | SO4 |
| 5 | 228 | 0.57 | 0.79 | 31 | empty |
Interfaces
5 interfaces between chains.
- A–D · 2190 Ų buried · 39 hydrogen bonds · protein-protein
- A–B · 1509 Ų buried · 31 hydrogen bonds · protein-protein
- B–C · 1496 Ų buried · 29 hydrogen bonds · protein-protein
- C–D · 1287 Ų buried · 26 hydrogen bonds · protein-protein
- B–D · 22 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 4ALM · Crystal structure of S. aureus FabI (P43212) · 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 Q7A6D8
- Elsewhere: RCSB PDB 4ALM · PDBe 4ALM · UniProt Q7A6D8
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