MolNFT v1 · #96711 · protein
Crystal structure of 3-oxoacyl-[acyl-carrier PROTEIN]REDUCTASE (fabg) from listeria monocytogenes in complex with NADP+
4JRO · Fabg protein: “Crystal structure of 3-oxoacyl-[acyl-carrier PROTEIN]REDUCTASE (fabg) from listeria monocytogenes in complex…”. X-ray diffraction, 1 ligand (NAP), 8 pockets (best druggability 0.84). MolNFT v1 #96711 on GenesisL1: 3D…
- PDB
- 4JRO
- Type
- protein
- Length
- 976 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Fabg protein
- UniProt
- Q8Y690
- Ligands
- NAP
- Pockets
- 8 · best druggability 0.84
Structure
x-ray diffraction · 3 distinct chains · 50% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, C | Fabg protein | protein | 247 | 50% helix, 17% strand | Q8Y690 |
| B | Fabg protein | protein | 238 | 50% helix, 17% strand | Q8Y690 |
| D | Fabg protein | protein | 244 | 50% helix, 17% strand | Q8Y690 |
Ligands and binding sites
- NAP · Nadp nicotinamide-adenine-dinucleotide phosphate · ligand · 3 copies · chains B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1080 | 0.84 | 0.85 | 75 | empty |
| 2 | 440 | 0.70 | 0.81 | 43 | NAP |
| 3 | 486 | 0.65 | 0.78 | 42 | NAP |
| 4 | 432 | 0.65 | 0.78 | 38 | NAP |
| 5 | 391 | 0.59 | 0.76 | 46 | empty |
Interfaces
6 interfaces between chains.
- C–D · 1683 Ų buried · 26 hydrogen bonds · protein-protein
- A–B · 1640 Ų buried · 22 hydrogen bonds · protein-protein
- B–D · 1488 Ų buried · 16 hydrogen bonds · protein-protein
- A–C · 1465 Ų buried · 14 hydrogen bonds · protein-protein
- A–D · 113 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 4JRO · Crystal structure of 3-oxoacyl-[acyl-carrier protein]reductase (FabG)from Listeria… · 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 Q8Y690
- Elsewhere: RCSB PDB 4JRO · PDBe 4JRO · UniProt Q8Y690
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