4L02

Crystal Structure of SphK1 with inhibitor

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 (A, B, C)	Sphingosine kinase 1	polymer	384	42891.6	3	UniProt (Q9NYA1) Pfam (PF00781)	Homo sapiens (human)	SK 1, SPK 1
2	D, E, F (A, B, C)	(2R,4S)-1-[2-(4-{[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino}phenyl)ethyl]-2-(hydroxymethyl)piperidin-4-ol	non-polymer		478.4	3	Chemie (1V2)
3	G, H, I (A, B, C)	water	water		18.0	58	Chemie (HOH)

Sequence modifications

A, B, C: 9 - 364 (UniProt: Q9NYA1)

PDB	External Database	Details
Met -19	-	expression tag
Ser -18	-	expression tag
Tyr -17	-	expression tag
Tyr -16	-	expression tag
His -15	-	expression tag
His -14	-	expression tag
His -13	-	expression tag
His -12	-	expression tag
His -11	-	expression tag
His -10	-	expression tag
Asp -9	-	expression tag
Tyr -8	-	expression tag
Asp -7	-	expression tag
Ile -6	-	expression tag
Pro -5	-	expression tag
Thr -4	-	expression tag
Thr -3	-	expression tag
Glu -2	-	expression tag
Asn -1	-	expression tag
Leu 0	-	expression tag
Tyr 1	-	expression tag
Phe 2	-	expression tag
Gln 3	-	expression tag
Gly 4	-	expression tag
Ala 5	-	expression tag
Met 6	-	expression tag
Gly 7	-	expression tag
Ser 8	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	3
	Total formula weight	128674.9
Non-Polymers*	Number of molecules	3
	Total formula weight	1435.3
All*	Total formula weight	130110.2

*Water molecules are not included.