MolNFT v1 · #133851 · protein
Crystal structure of dihydrofolate reductase from mycobacterium tuberculosis bound to NADP and sddc inhibitor sddc-M7
5SCO: “Crystal structure of dihydrofolate reductase from mycobacterium tuberculosis bound to NADP and sddc inhibitor…”. X-ray diffraction, 3 ligands (NAP, GQO, BR), 2 pockets (best druggability 0.72). MolNFT v1 #133851 on GenesisL1: 3D…
- PDB
- 5SCO
- Type
- protein
- Length
- 166 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, GQO, BR
- Pockets
- 2 · best druggability 0.72
Structure
x-ray diffraction · 1 distinct chain · 18% helix, 34% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Dihydrofolate reductase (EC 1.5.1.3) | protein | 166 | 18% helix, 34% strand | P9WNX1 |
Ligands and binding sites
- NAP · Nadp nicotinamide-adenine-dinucleotide phosphate · ligand · chains A
- GQO · 2-(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl) oxy]propoxy}phenyl)-N,N-dimethylethane-1-sulfonamide · ligand · chains A
- BR · Bromide ion · ion · 4 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 482 | 0.72 | 0.82 | 48 | NAP, GQO, BR |
| 2 | 62 | 0.31 | 0.75 | 10 | empty |
Compared structures
- 5SCO · 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 0.96
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 5SCO · PDBe 5SCO · UniProt P9WNX1
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