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Staphylococcus aureus F98Y mutant dihydrofolate reductase complexed with NADPH and 2,4-diamino-5-[3-(3,4,5-TRIMETHOXYPHENYL)PENT-1-ynyl]- 6-methylpyrimidine (UCP115A)

Analyse Staphylococcus aureus F98Y mutant dihydrofolate reductase complexed with NADPH… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 3FQF
Type: protein
Length: 157 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Trimethoprim-sensitive dihydrofolate reductase
EC: 1.5.1.3
UniProt: Q2YY41
Ligands: 55V, NDP
Pockets: 1 · best druggability 0.68

Structure

x-ray diffraction · 1 distinct chain · 20% helix, 36% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Trimethoprim-sensitive dihydrofolate reductase (EC 1.5.1.3)	protein	157	20% helix, 36% strand	Q2YY41

Ligands and binding sites

55V · 6-methyl-5-[3-methyl-3-(3,4,5-trimethoxyphenyl)but-1-yn-1-yl]pyrimidine-2,4-diamine · ligand · chains A
NDP · Nadph dihydro-nicotinamide-adenine-dinucleotide phosphate · ligand · 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.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	326	0.68	0.82	39	55V, NDP

Compared structures

3FQF · Staphylococcus aureus F98Y mutant dihydrofolate reductase complexed with NADPH and… · 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 Q2YY41
Elsewhere: RCSB PDB 3FQF · PDBe 3FQF · UniProt Q2YY41

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