MolNFT v1 · #133865 · protein
Crystal structure of dihydrofolate reductase from mycobacterium tuberculosis bound to NADP and sddc inhibitor sddc-1236 (enantiomer)
5SD2: “Crystal structure of dihydrofolate reductase from mycobacterium tuberculosis bound to NADP and sddc inhibitor…”. X-ray diffraction, 2 ligands (NAP, HJI), 1 pocket (best druggability 0.73). MolNFT v1 #133865 on GenesisL1: 3D…
- PDB
- 5SD2
- Type
- protein
- Length
- 171 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Dihydrofolate reductase
- EC
- 1.5.1.3
- UniProt
- P9WNX1
- Ligands
- NAP, HJI
- Pockets
- 1 · best druggability 0.73
Structure
x-ray diffraction · 1 distinct chain · 18% helix, 32% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Dihydrofolate reductase (EC 1.5.1.3) | protein | 171 | 18% helix, 32% strand | P9WNX1 |
Ligands and binding sites
- NAP · Nadp nicotinamide-adenine-dinucleotide phosphate · ligand · chains A
- HJI · (2R)-2-[(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)methyl]-3,3-difluoropropanoic acid · ligand · chains A
- EDO · 1,2-ethanediol · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
1 pocket found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 493 | 0.73 | 0.82 | 50 | NAP, HJI |
Compared structures
- 5SD2 · Crystal Structure of Dihydrofolate Reductase from Mycobacterium tuberculosis bound to… · the same entry in another collection · chain A against A, TM-score 1.00
- P9WNX1 · AlphaFold monomer V2.0 prediction for dihydrofolate reductase (P9WNX1) · a predicted model of the same protein · chain A against A, TM-score 0.93
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 P9WNX1
- Elsewhere: RCSB PDB 5SD2 · PDBe 5SD2 · UniProt P9WNX1
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