MolNFT v1 · #32270 · protein

X-ray crystal structure of plasmodium vivax dihydrofolate reductase in complex with pyrimethamine and its derivative

2BL9 · Dihydrofolate reductase-thymidylate synthase: “X-ray crystal structure of plasmodium vivax dihydrofolate reductase in complex with pyrimethamine and its…”. X-ray diffraction, 2 ligands (NDP, CP6), 2 pockets (best druggability 0.73).…

PDB: 2BL9
Type: protein
Length: 216 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Dihydrofolate reductase-thymidylate synthase
EC: 1.5.1.3
UniProt: Q9U0E8
Ligands: NDP, CP6
Pockets: 2 · best druggability 0.73

Structure

x-ray diffraction · 1 distinct chain · 29% helix, 31% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Dihydrofolate reductase-thymidylate synthase (EC 1.5.1.3)	protein	216	29% helix, 31% strand	Q9U0E8

Ligands and binding sites

NDP · Nadph dihydro-nicotinamide-adenine-dinucleotide phosphate · ligand · chains A
CP6 · 5-(4-chloro-phenyl)-6-ethyl-pyrimidine-2,4-diamine · ligand · chains A

Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.

Pockets

2 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	533	0.73	0.81	48	NDP, CP6
2	136	0.50	0.79	20	empty

Compared structures

2BL9 · X-ray crystal structure of Plasmodium vivax dihydrofolate reductase in complex 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 Q9U0E8
Elsewhere: RCSB PDB 2BL9 · PDBe 2BL9 · UniProt Q9U0E8

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