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E. COLI dihydrofolate reductase complexed with 5-(3-(7-(4- (AMINOMETHYL)PHENYL)BENZO[D][1,3]DIOXOL-5-YL)BUT-1-yn-1-yl)-6- ethylpyrimidine-2,4-diamine (UCP1223)

Analyse E. COLI dihydrofolate reductase complexed with 5-(3-(7-(4… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 7REB
Type: protein
Length: 161 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Dihydrofolate reductase
EC: 1.5.1.3
UniProt: C3TR70
Ligands: 560, SO4
Pockets: 1 · best druggability 0.73

Structure

x-ray diffraction · 1 distinct chain · 24% helix, 29% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Dihydrofolate reductase (EC 1.5.1.3)	protein	161	24% helix, 29% strand	C3TR70

Ligands and binding sites

560 · 5-[(3R)-3-{7-[4-(aminomethyl)phenyl]-2H-1,3-benzodioxol-5-yl}but-1-yn-1-yl]-6-ethylpyrimidine-2,4-diamine · ligand · chains A
SO4 · Sulfate ion · ion · 7 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.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	305	0.73	0.86	41	SO4, 560

Compared structures

7REB · E. coli dihydrofolate reductase complexed 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 C3TR70
Elsewhere: RCSB PDB 7REB · PDBe 7REB · UniProt C3TR70

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