MolNFT v1 · #31218 · protein
Crystal structure of E.COLI DHFR in complex with NADPH and the inhibitor compound 10A.
2ANQ · Dihydrofolate reductase: “Crystal structure of E.COLI DHFR in complex with NADPH and the inhibitor compound 10A.”. X-ray diffraction, 3 ligands (NDP, C1A, MN), 1 pocket (best druggability 0.66). MolNFT v1 #31218 on GenesisL1: 3D…
- PDB
- 2ANQ
- Type
- protein
- Length
- 159 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Dihydrofolate reductase
- EC
- 1.5.1.3
- UniProt
- P0ABQ4
- Ligands
- NDP, C1A, MN
- Pockets
- 1 · best druggability 0.66
Structure
x-ray diffraction · 1 distinct chain · 26% helix, 33% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Dihydrofolate reductase (EC 1.5.1.3) | protein | 159 | 26% helix, 33% strand | P0ABQ4 |
Ligands and binding sites
- NDP · Nadph dihydro-nicotinamide-adenine-dinucleotide phosphate · ligand · chains A
- C1A · (2,5-dimethylbenzene-1,4-diyl)dimethanediyl bis(N-carbamimidoylcarbamimidothioate) · ligand · chains A
- MN · Manganese (II) ion · metal · 2 copies · 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 | 265 | 0.66 | 0.82 | 39 | NDP, C1A |
Compared structures
- 2ANQ · Crystal Structure of E.coli DHFR in complex with NADPH and the inhibitor compound 10a. · the same entry in another collection · chain A against A, TM-score 1.00
- P0ABQ4 · AlphaFold monomer V2.0 prediction for dihydrofolate reductase (P0ABQ4) · a predicted model of the same protein · chain A against A, TM-score 0.99
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 P0ABQ4
- Elsewhere: RCSB PDB 2ANQ · PDBe 2ANQ · UniProt P0ABQ4
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