MolNFT v1 · #31216 · protein
Crystal structure of E.COLI dihydrofolate reductase in complex with NADPH and the inhibitor ms-SH08-17
2ANO: “Crystal structure of E.COLI dihydrofolate reductase in complex with NADPH and the inhibitor ms-SH08-17”. X-ray diffraction, 3 ligands (NDP, 817, MN), 1 pocket (best druggability 0.66). MolNFT v1 #31216 on GenesisL1: 3D structure…
- PDB
- 2ANO
- 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, 817, 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
- 817 · 1-{[N-(1-imino-guanidino-methyl)]sulfanylmethyl}-3-trifluoromethyl-benzene · ligand · chains A
- MN · Manganese (II) ion · metal · 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 | 324 | 0.66 | 0.81 | 40 | NDP, 817 |
Compared structures
- 2ANO · Crystal structure of E.coli dihydrofolate reductase in complex with NADPH and the… · 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 2ANO · PDBe 2ANO · UniProt P0ABQ4
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