MolNFT v1 · #182434 · protein

E. COLI dihydrofolate reductase complexed with 4'-chloro-3'-(4-(2,4- diamino-6-ethylpyrimidin-5-YL)BUT-3-yn-2-yl)-[1,1'-biphenyl]-4- carboxamide (UCP1228)

7MQP: “E. COLI dihydrofolate reductase complexed with 4'-chloro-3'-(4-(2,4…”. X-ray diffraction, 2 ligands (ZM4, SO4), 2 pockets (best druggability 0.59). MolNFT v1 #182434 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 7MQP
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: ZM4, SO4
Pockets: 2 · best druggability 0.59

Structure

x-ray diffraction · 1 distinct chain · 24% helix, 32% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Dihydrofolate reductase (EC 1.5.1.3)	protein	161	24% helix, 32% strand	C3TR70

Ligands and binding sites

ZM4 · 3'-[(2S)-4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl]-4'-methyl[1,1'-biphenyl]-4-carboxamide · 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

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

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	175	0.59	0.82	26	ZM4
2	68	0.37	0.78	22	SO4

Compared structures

7MQP · 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 7MQP · PDBe 7MQP · UniProt C3TR70

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