MolNFT v1 · #41084 · protein
X-ray structure of mutant 1-deoxy-D-xylulose 5-phosphate reductoisomerase, dxr, RV2870C, from mycobacterium tuberculosis, in complex with fosmidomycin and NADPH
2JCX: “X-ray structure of mutant 1-deoxy-D-xylulose 5-phosphate reductoisomerase, dxr, RV2870C, from mycobacterium…”. X-ray diffraction, 3 ligands (NDP, FOM, SO4), 6 pockets (best druggability 0.72). MolNFT v1 #41084 on GenesisL1: 3D…
- PDB
- 2JCX
- Type
- protein
- Length
- 758 residues
- Chains
- 2
- 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
- P64012
- Ligands
- NDP, FOM, SO4
- Pockets
- 6 · best druggability 0.72
Structure
x-ray diffraction · 1 distinct chain · 48% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | 1-deoxy-D-xylulose 5-phosphate reductoisomerase (EC 1.1.1.267) | protein | 379 | 48% helix, 16% strand | P64012 |
Ligands and binding sites
- NDP · Nadph dihydro-nicotinamide-adenine-dinucleotide phosphate · ligand · 2 copies · chains A, B
- FOM · 3-[formyl(hydroxy)amino]propylphosphonic acid · ligand · chains A
- SO4 · Sulfate ion · ion · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 762 | 0.72 | 0.78 | 82 | NDP, SO4 |
| 2 | 370 | 0.72 | 0.83 | 65 | FOM, NDP |
| 3 | 131 | 0.44 | 0.76 | 29 | empty |
| 4 | 96 | 0.42 | 0.78 | 23 | empty |
| 5 | 99 | 0.41 | 0.77 | 18 | empty |
Interfaces
1 interface between chains.
- A–B · 1726 Ų buried · 38 hydrogen bonds · protein-protein
Compared structures
- 2JCX · X-ray structure of mutant 1-deoxy-D-xylulose 5-phosphate reductoisomerase, DXR, Rv2870c… · 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 P64012
- Elsewhere: RCSB PDB 2JCX · PDBe 2JCX · UniProt P64012
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