3LXN

Structural and Thermodynamic Characterization of the TYK2 and JAK3 Kinase Domains in Complex with CP-690550 and CMP-6

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A (A)	Non-receptor tyrosine-protein kinase TYK2	polymer	318	36534.6	1	UniProt (P29597) Pfam (PF07714)	Homo sapiens (human)
2	B (A)	3-{(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}-3-oxopropanenitrile	non-polymer		312.4	1	Chemie (MI1)
3	C (A)	water	water		18.0	88	Chemie (HOH)

Sequence modifications

A: 888 - 1182 (UniProt: P29597)

PDB	External Database	Details
Met 865	-	expression tag
Ala 866	-	expression tag
His 867	-	expression tag
His 868	-	expression tag
His 869	-	expression tag
His 870	-	expression tag
His 871	-	expression tag
His 872	-	expression tag
His 873	-	expression tag
His 874	-	expression tag
His 875	-	expression tag
His 876	-	expression tag
Gly 877	-	expression tag
Ala 878	-	expression tag
Leu 879	-	expression tag
Glu 880	-	expression tag
Val 881	-	expression tag
Leu 882	-	expression tag
Phe 883	-	expression tag
Gln 884	-	expression tag
Gly 885	-	expression tag
Pro 886	-	expression tag
Gly 887	-	expression tag
Ala 936	Cys 936	engineered mutation
Ala 969	Gln 969	engineered mutation
Ala 971	Glu 971	engineered mutation
Ala 972	Lys 972	engineered mutation
Ala 1142	Cys 1142	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	36534.6
Non-Polymers*	Number of molecules	1
	Total formula weight	312.4
All*	Total formula weight	36846.9

*Water molecules are not included.