MolNFT v1 · #68462 · protein
Crystal structure of bacillus anthracis (Y102F) dihydrofolate reductase complexed with NADPH and (S)-2,4-diamino-5-(3-methoxy-3-(3, 4,5-TRIMETHOXYPHENYL)PROP-1-ynyl)-6-methylpyrimidine (UCP114A)
3JWK: “Crystal structure of bacillus anthracis (Y102F) dihydrofolate reductase complexed with NADPH and…”. X-ray diffraction, 2 ligands (NDP, 5WB), 3 pockets (best druggability 0.71). MolNFT v1 #68462 on GenesisL1: 3D structure, binding…
- PDB
- 3JWK
- Type
- protein
- Length
- 330 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Dihydrofolate reductase
- EC
- 1.5.1.3
- UniProt
- Q81R22
- Ligands
- NDP, 5WB
- Pockets
- 3 · best druggability 0.71
Structure
x-ray diffraction · 1 distinct chain · 21% helix, 35% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Dihydrofolate reductase (EC 1.5.1.3) | protein | 165 | 21% helix, 35% strand | Q81R22 |
Ligands and binding sites
- NDP · Nadph dihydro-nicotinamide-adenine-dinucleotide phosphate · ligand · 2 copies · chains A, B
- 5WB · 5-[(3S)-3-methoxy-3-(3,4,5-trimethoxyphenyl)prop-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 619 | 0.71 | 0.78 | 45 | empty |
| 2 | 433 | 0.69 | 0.80 | 40 | NDP, 5WB |
| 3 | 425 | 0.68 | 0.80 | 37 | NDP, 5WB |
Interfaces
1 interface between chains.
- A–B · 481 Ų buried · 7 hydrogen bonds · protein-protein
Compared structures
- 3JWK · Crystal structure of Bacillus anthracis (Y102F) dihydrofolate reductase complexed with… · 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 Q81R22
- Elsewhere: RCSB PDB 3JWK · PDBe 3JWK · UniProt Q81R22
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