4R3C

Crystal structure of p38 alpha MAP kinase in complex with a novel isoform selective drug candidate

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 14	polymer	383	44032.0	1	UniProt (Q16539) Pfam (PF00069)	Homo sapiens (human)	MAP kinase 14, MAPK 14, Cytokine suppressive anti-inflammatory drug-binding protein, CSAID-binding protein, CSBP, MAP kinase MXI2, MAX-interacting protein 2, Mitogen-activated protein kinase p38 alpha, MAP kinase p38 alpha, Stress-activated protein kinase 2a, SAPK2a
2	B (A)	4-[3-(4-FLUOROPHENYL)-1H-PYRAZOL-4-YL]PYRIDINE	non-polymer		239.2	1	Chemie (GG5)
3	C, D (A)	6-(4-methylpiperazin-1-yl)-3-(naphthalen-2-yl)-4-(pyridin-4-yl)pyridazine	non-polymer		381.5	2	Chemie (3GF)
4	E (A)	CHLORIDE ION	non-polymer		35.5	1	Chemie (CL)
5	F (A)	water	water		18.0	146	Chemie (HOH)

Sequence modifications

A: 2 - 360 (UniProt: Q16539)

PDB	External Database	Details
Met -22	-	expression tag
His -21	-	expression tag
His -20	-	expression tag
His -19	-	expression tag
His -18	-	expression tag
His -17	-	expression tag
His -16	-	expression tag
Ser -15	-	expression tag
Ser -14	-	expression tag
Gly -13	-	expression tag
Val -12	-	expression tag
Asp -11	-	expression tag
Leu -10	-	expression tag
Gly -9	-	expression tag
Thr -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
Ser -1	-	expression tag
Asn 0	-	expression tag
Ala 1	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	44032.0
Non-Polymers*	Number of molecules	4
	Total formula weight	1037.6
All*	Total formula weight	45069.7

*Water molecules are not included.