MolNFT v1 · #187070 · protein
1-deoxy-D-xylulose 5-phosphate reductoisomerase (ispc) from acinetobacter baumannii in complex with FR900098, NADPH, and a magnesium ion
7S04: “1-deoxy-D-xylulose 5-phosphate reductoisomerase (ispc) from acinetobacter baumannii in complex with FR900098…”. X-ray diffraction, 3 ligands (F98, NDP, MG), 4 pockets (best druggability 0.76). MolNFT v1 #187070 on GenesisL1: 3D…
- PDB
- 7S04
- Type
- protein
- Length
- 396 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 1-deoxy-D-xylulose 5-phosphate reductoisomerase
- EC
- 1.1.1.267
- UniProt
- A0A0D5YGN4
- Ligands
- F98, NDP, MG
- Pockets
- 4 · best druggability 0.76
Structure
x-ray diffraction · 1 distinct chain · 48% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | 1-deoxy-D-xylulose 5-phosphate reductoisomerase (EC 1.1.1.267) | protein | 396 | 48% helix, 15% strand | A0A0D5YGN4 |
Ligands and binding sites
- F98 · 3-[ethanoyl(hydroxy)amino]propylphosphonic acid · ligand · chains A
- NDP · Nadph dihydro-nicotinamide-adenine-dinucleotide phosphate · ligand · chains A
- MG · Magnesium ion · metal · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 546 | 0.76 | 0.83 | 71 | F98, MG, NDP |
| 2 | 118 | 0.60 | 0.85 | 25 | empty |
| 3 | 68 | 0.34 | 0.77 | 18 | empty |
| 4 | 86 | 0.34 | 0.74 | 21 | empty |
Compared structures
- 7S04 · 1-deoxy-D-xylulose 5-phosphate reductoisomerase (IspC) from Acinetobacter baumannii in… · 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 A0A0D5YGN4
- Elsewhere: RCSB PDB 7S04 · PDBe 7S04 · UniProt A0A0D5YGN4
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