3V3V

Structural and functional analysis of quercetagetin, a natural JNK1 inhibitor

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A (A)	Mitogen-activated protein kinase 8	polymer	379	43666.4	1	UniProt (P45983) Pfam (PF00069)	Homo sapiens (human)	MAP kinase 8, MAPK 8, JNK-46, Stress-activated protein kinase 1c, SAPK1c, Stress-activated protein kinase JNK1, c-Jun N-terminal kinase 1
2	B (B)	C-Jun-amino-terminal kinase-interacting protein 1	polymer	11	1345.6	1	UniProt (Q9WVI9)	Mus musculus	JIP-1, JNK-interacting protein 1, Islet-brain-1, IB-1, JNK MAP kinase scaffold protein 1, Mitogen-activated protein kinase 8-interacting protein 1
3	C (A)	3,5,6,7-TETRAHYDROXY-2-(3,4-DIHYDROXYPHENYL)-4H-CHROMEN-4-ONE	non-polymer		318.2	1	Chemie (MYU)
4	D, E, F, G, H... (A, B)	SULFATE ION	non-polymer		96.1	7	Chemie (SO4)
5	J (A)	CHLORIDE ION	non-polymer		35.5	1	Chemie (CL)
6	L, M (A, B)	water	water		18.0	27	Chemie (HOH)

Sequence modifications

A: 1 - 366 (UniProt: P45983)

PDB	External Database	Details
Glu 185	Tyr 185	conflict
Ala 288	Lys 288	conflict
Pro 364	Glu 364	conflict
Lys 365	Glu 365	conflict
Pro 367	-	expression tag
Thr 368	-	expression tag
Thr 369	-	expression tag
Leu 370	-	expression tag
Asn 371	-	expression tag
Leu 372	-	expression tag
Phe 373	-	expression tag
His 374	-	expression tag
His 375	-	expression tag
His 376	-	expression tag
His 377	-	expression tag
His 378	-	expression tag
His 379	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	45012.0
Non-Polymers*	Number of molecules	9
	Total formula weight	1026.1
All*	Total formula weight	46038.2

*Water molecules are not included.