Research workbench
Bacuills anthracis dihydrofolate reductase bound propargyl-linked tmp analog, UCP1021
Analyse Bacuills anthracis dihydrofolate reductase bound propargyl-linked tmp analog… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3SA1
- Type
- protein
- Length
- 329 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
- NAP, 6DR
- Pockets
- 3 · best druggability 0.73
Structure
x-ray diffraction · 2 distinct chains · 21% helix, 34% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Dihydrofolate reductase (EC 1.5.1.3) | protein | 164 | 21% helix, 34% strand | Q81R22 |
| B | Dihydrofolate reductase (EC 1.5.1.3) | protein | 165 | 21% helix, 34% strand | Q81R22 |
Ligands and binding sites
- NAP · Nadp nicotinamide-adenine-dinucleotide phosphate · ligand · 2 copies · chains A, B
- 6DR · 6-ethyl-5-{3-[2-methoxy-5-(pyridin-4-yl)phenyl]prop-1-yn-1-yl}pyrimidine-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 | 461 | 0.73 | 0.83 | 44 | NAP, 6DR |
| 2 | 457 | 0.73 | 0.82 | 45 | NAP, 6DR |
| 3 | 613 | 0.69 | 0.78 | 41 | empty |
Interfaces
1 interface between chains.
- A–B · 493 Ų buried · 6 hydrogen bonds · protein-protein
Compared structures
- 3SA1 · Bacuills anthracis Dihydrofolate Reductase bound propargyl-linked TMP analog, UCP1021 · 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 3SA1 · PDBe 3SA1 · UniProt Q81R22
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