4OSG

Klebsiella pneumoniae complexed with NADPH and 6-ethyl-5-[(3R)-3-[3-methoxyl-5-(pyridine-4-yl)phenyl]but-1-yn-1-yl]pyrimidine-2,4-diamine (UCP1006)

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B, C, D	Dihydrofolate reductase	polymer	165	18813.2	4	UniProt (U5M636) In PDB	Klebsiella pneumoniae CG43
2	A, B, C, D	NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE	non-polymer		743.4	4	Chemie (NAP)
3	A, B, C, D	6-ethyl-5-{(3R)-3-[3-methoxy-5-(pyridin-4-yl)phenyl]but-1-yn-1-yl}pyrimidine-2,4-diamine	non-polymer		373.5	4	Chemie (06U)
4	A	ETHANOL	non-polymer		46.1	1	Chemie (EOH)
5	B, D	CACODYLATE ION	non-polymer		137.0	2	Chemie (CAC)
6	B, C, D	CHLORIDE ION	non-polymer		35.5	4	Chemie (CL)
7	C	DI(HYDROXYETHYL)ETHER	non-polymer		106.1	1	Chemie (PEG)
8	C, D	CALCIUM ION	non-polymer		40.1	2	Chemie (CA)
9		water	water		18.0	13	Chemie (HOH)

Sequence modifications

A, B, C, D: 1 - 159 (UniProt: U5M636)

PDB	External Database	Details
His 160	-	expression tag
His 161	-	expression tag
His 162	-	expression tag
His 163	-	expression tag
His 164	-	expression tag
His 165	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	4
	Total formula weight	75252.6
Non-Polymers*	Number of molecules	18
	Total formula weight	5115.6
All*	Total formula weight	80368.2

*Water molecules are not included.