6N82

Crystal structure of human FPPS in complex with an allosteric inhibitor YF-02037

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	F	Farnesyl pyrophosphate synthase	polymer	375	43145.0	1	UniProt (P14324) Pfam (PF00348) In PDB	Homo sapiens (Human)	FPS,(2E,6E)-farnesyl diphosphate synthase,Dimethylallyltranstransferase,Farnesyl diphosphate synthase,Geranyltranstransferase
2	F	GLYCEROL	non-polymer		92.1	1	Chemie (GOL)
3	F	[(1S)-1-{[6-(3-chloro-4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}-2-(3-fluorophenyl)ethyl]phosphonic acid	non-polymer		477.9	2	Chemie (YF7)
4	F	TRIETHYLENE GLYCOL	non-polymer		150.2	1	Chemie (PGE)
5	F	1,2-ETHANEDIOL	non-polymer		62.1	1	Chemie (EDO)
6	F	CHLORIDE ION	non-polymer		35.5	2	Chemie (CL)
7	F	PHOSPHATE ION	non-polymer		95.0	1	Chemie (PO4)
8		water	water		18.0	115	Chemie (HOH)

Sequence modifications

F: 1 - 353 (UniProt: P14324)

PDB	External Database	Details
Met -21	-	initiating methionine
Gly -20	-	expression tag
Ser -19	-	expression tag
Ser -18	-	expression tag
His -17	-	expression tag
His -16	-	expression tag
His -15	-	expression tag
His -14	-	expression tag
His -13	-	expression tag
His -12	-	expression tag
Ser -11	-	expression tag
Ser -10	-	expression tag
Gly -9	-	expression tag
Arg -8	-	expression tag
Glu -7	-	expression tag
Asn -6	-	expression tag
Leu -5	-	expression tag
Tyr -4	-	expression tag
Phe -3	-	expression tag
Gln -2	-	expression tag
Gly -1	-	expression tag
His 0	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	43145.0
Non-Polymers*	Number of molecules	8
	Total formula weight	1426.0
All*	Total formula weight	44570.9

*Water molecules are not included.