MolNFT v1 · #174928 · protein
Crystal structure of bacterial reductase
7CAX · 3-oxoacyl-acp reductase fabg: “Crystal structure of bacterial reductase”. X-ray diffraction, 1 ligand (NDP), 7 pockets (best druggability 0.85). MolNFT v1 #174928 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 7CAX
- Type
- protein
- Length
- 947 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 3-oxoacyl-acp reductase fabg
- EC
- 1.1.1.100
- UniProt
- A0A1K1L6W4
- Ligands
- NDP
- Pockets
- 7 · best druggability 0.85
Structure
x-ray diffraction · 4 distinct chains · 52% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | 3-oxoacyl-acp reductase fabg (EC 1.1.1.100) | protein | 235 | 52% helix, 16% strand | A0A1K1L6W4 |
| B | 3-oxoacyl-acp reductase fabg (EC 1.1.1.100) | protein | 236 | 51% helix, 17% strand | A0A1K1L6W4 |
| C | 3-oxoacyl-acp reductase fabg (EC 1.1.1.100) | protein | 238 | 53% helix, 16% strand | A0A1K1L6W4 |
| D | 3-oxoacyl-acp reductase fabg (EC 1.1.1.100) | protein | 238 | 52% helix, 16% strand | A0A1K1L6W4 |
Ligands and binding sites
- NDP · Nadph dihydro-nicotinamide-adenine-dinucleotide phosphate · ligand · 2 copies · chains B, D
- EDO · 1,2-ethanediol · additive · 15 copies · chains A, C, B, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1042 | 0.85 | 0.86 | 52 | EDO |
| 2 | 1036 | 0.76 | 0.78 | 100 | NDP |
| 3 | 807 | 0.74 | 0.79 | 71 | empty |
| 4 | 375 | 0.64 | 0.79 | 38 | NDP |
| 5 | 65 | 0.28 | 0.73 | 22 | EDO |
Interfaces
6 interfaces between chains.
- B–D · 1742 Ų buried · 29 hydrogen bonds · protein-protein
- A–C · 1724 Ų buried · 27 hydrogen bonds · protein-protein
- A–D · 1471 Ų buried · 24 hydrogen bonds · protein-protein
- B–C · 1398 Ų buried · 16 hydrogen bonds · protein-protein
- A–B · 163 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 7CAX · Crystal structure of bacterial reductase · 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 A0A1K1L6W4
- Elsewhere: RCSB PDB 7CAX · PDBe 7CAX · UniProt A0A1K1L6W4
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