MolNFT v1 · #179998 · protein
Crystal structure of dihydrofolate reductase (DHFR) from mycobacterium ulcerans AGY99 in complex with NADP and inhibitor sddc-0001914, orthorhombic crystal from
7KM8: “Crystal structure of dihydrofolate reductase (DHFR) from mycobacterium ulcerans AGY99 in complex with NADP…”. X-ray diffraction, 3 ligands (NAP, WPD, CL), 1 pocket (best druggability 0.86). MolNFT v1 #179998 on GenesisL1: 3D…
- PDB
- 7KM8
- Type
- protein
- Length
- 316 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Dihydrofolate reductase
- EC
- 1.5.1.3
- UniProt
- A0PQG8
- Ligands
- NAP, WPD, CL
- Pockets
- 1 · best druggability 0.86
Structure
x-ray diffraction · 1 distinct chain · 22% helix, 34% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Dihydrofolate reductase (EC 1.5.1.3) | protein | 158 | 22% helix, 34% strand | A0PQG8 |
Ligands and binding sites
- NAP · Nadp nicotinamide-adenine-dinucleotide phosphate · ligand · 2 copies · chains A, B
- WPD · (2S)-2-[(3-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl) oxy]propoxy}phenyl)methyl]-3,3-difluoropropanoic acid · ligand · 2 copies · chains A, B
- CL · Chloride ion · ion · 4 copies · chains A, B
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 | 1107 | 0.86 | 0.87 | 108 | NAP, WPD, CL |
Interfaces
1 interface between chains.
- A–B · 807 Ų buried · 8 hydrogen bonds · protein-protein
Compared structures
- 7KM8 · Crystal Structure of Dihydrofolate reductase (DHFR) from Mycobacterium ulcerans Agy99 in… · 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 A0PQG8
- Elsewhere: RCSB PDB 7KM8 · PDBe 7KM8 · UniProt A0PQG8
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