MolNFT v1 · #85742 · protein
Crystal structure of S. aureus fabi (P32)
4ALN · Enoyl-[acyl-carrier-protein] reductase [NADPH]: “Crystal structure of S. aureus fabi (P32)”. X-ray diffraction, 20 pockets (best druggability 0.72). MolNFT v1 #85742 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 4ALN
- Type
- protein
- Length
- 2,569 residues
- Chains
- 12
- 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
- Pockets
- 20 · best druggability 0.72
Structure
x-ray diffraction · 12 distinct chains · 51% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Enoyl-[acyl-carrier-protein] reductase [NADPH] (EC 1.3.1.10) | protein | 229 | 49% helix, 17% strand | Q7A6D8 |
| B | Enoyl-[acyl-carrier-protein] reductase [NADPH] (EC 1.3.1.10) | protein | 220 | 51% helix, 17% strand | Q7A6D8 |
| C | Enoyl-[acyl-carrier-protein] reductase [NADPH] (EC 1.3.1.10) | protein | 225 | 51% helix, 17% strand | Q7A6D8 |
| D | Enoyl-[acyl-carrier-protein] reductase [NADPH] (EC 1.3.1.10) | protein | 195 | 50% helix, 18% strand | Q7A6D8 |
| E | Enoyl-[acyl-carrier-protein] reductase [NADPH] (EC 1.3.1.10) | protein | 221 | 52% helix, 16% strand | Q7A6D8 |
| F | Enoyl-[acyl-carrier-protein] reductase [NADPH] (EC 1.3.1.10) | protein | 203 | 50% helix, 18% strand | Q7A6D8 |
| G | Enoyl-[acyl-carrier-protein] reductase [NADPH] (EC 1.3.1.10) | protein | 221 | 51% helix, 15% strand | Q7A6D8 |
| H | Enoyl-[acyl-carrier-protein] reductase [NADPH] (EC 1.3.1.10) | protein | 220 | 50% helix, 18% strand | Q7A6D8 |
| I | Enoyl-[acyl-carrier-protein] reductase [NADPH] (EC 1.3.1.10) | protein | 214 | 51% helix, 15% strand | Q7A6D8 |
| J | Enoyl-[acyl-carrier-protein] reductase [NADPH] (EC 1.3.1.10) | protein | 210 | 50% helix, 16% strand | Q7A6D8 |
| K | Enoyl-[acyl-carrier-protein] reductase [NADPH] (EC 1.3.1.10) | protein | 218 | 51% helix, 17% strand | Q7A6D8 |
| L | Enoyl-[acyl-carrier-protein] reductase [NADPH] (EC 1.3.1.10) | protein | 193 | 52% helix, 17% strand | Q7A6D8 |
Pockets
20 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1039 | 0.72 | 0.76 | 86 | empty |
| 2 | 603 | 0.65 | 0.75 | 68 | empty |
| 3 | 307 | 0.61 | 0.78 | 32 | empty |
| 4 | 363 | 0.59 | 0.76 | 39 | empty |
| 5 | 366 | 0.56 | 0.74 | 40 | empty |
Interfaces
19 interfaces between chains.
- B–C · 1429 Ų buried · 25 hydrogen bonds · protein-protein
- E–H · 1413 Ų buried · 25 hydrogen bonds · protein-protein
- J–K · 1376 Ų buried · 27 hydrogen bonds · protein-protein
- C–D · 1260 Ų buried · 25 hydrogen bonds · protein-protein
- F–G · 1248 Ų buried · 24 hydrogen bonds · protein-protein
Compared structures
- 4ALN · Crystal structure of S. aureus FabI (P32) · the same entry in another collection · chain J against J, 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 4ALN · PDBe 4ALN · UniProt Q7A6D8
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