4LAE

Structure-Based Design of New Dihydrofolate Reductase Antibacterial Agents: 7-(Benzimidazol-1-yl)-2,4-diaminoquinazolines

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	X	Dihydrofolate reductase	polymer	167	19347.1	1	UniProt (P0A017) Pfam (PF00186) In PDB	Staphylococcus aureus	DHFR
2	X	NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE	non-polymer		743.4	1	Chemie (NAP)
3	X	7-[5,6-dimethyl-2-(1,3-thiazol-2-yl)-1H-benzimidazol-1-yl]quinazoline-2,4-diamine	non-polymer		387.5	1	Chemie (1VM)
4		water	water		18.0	118	Chemie (HOH)

Sequence modifications

X: 1 - 159 (UniProt: P0A017)

PDB	External Database	Details
Leu 160	-	expression tag
Glu 161	-	expression tag
His 162	-	expression tag
His 163	-	expression tag
His 164	-	expression tag
His 165	-	expression tag
His 166	-	expression tag
His 167	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	19347.1
Non-Polymers*	Number of molecules	2
	Total formula weight	1130.9
All*	Total formula weight	20478.0

*Water molecules are not included.