6M95

Structure-based Design, Synthesis, and Biological Evaluation of Imidazo[4,5-b]pyridine-2-one based p38 MAP Kinase Inhibitors by scaffold hopping: compound 1

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	388	44688.7	1	UniProt (Q16539) Pfam (PF00069)	Homo sapiens (Human)	MAPK 14,Cytokine suppressive anti-inflammatory drug-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-benzylpiperidin-1-yl)[2-methoxy-4-(methylsulfanyl)phenyl]methanone	non-polymer		355.5	1	Chemie (J8S)
3	C (A)	water	water		18.0	310	Chemie (HOH)

Sequence modifications

A: 1 - 360 (UniProt: Q16539)

PDB	External Database	Details
Met -27	-	initiating methionine
Ser -26	-	expression tag
Tyr -25	-	expression tag
Tyr -24	-	expression tag
His -23	-	expression tag
His -22	-	expression tag
His -21	-	expression tag
His -20	-	expression tag
His -19	-	expression tag
His -18	-	expression tag
Asp -17	-	expression tag
Tyr -16	-	expression tag
Asp -15	-	expression tag
Ile -14	-	expression tag
Pro -13	-	expression tag
Thr -12	-	expression tag
Thr -11	-	expression tag
Glu -10	-	expression tag
Asn -9	-	expression tag
Leu -8	-	expression tag
Tyr -7	-	expression tag
Phe -6	-	expression tag
Gln -5	-	expression tag
Gly -4	-	expression tag
Ala -3	-	expression tag
Met -2	-	expression tag
Gly -1	-	expression tag
Ser 0	-	expression tag
Ser 119	Cys 119	conflict
Ser 162	Cys 162	conflict

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	44688.7
Non-Polymers*	Number of molecules	1
	Total formula weight	355.5
All*	Total formula weight	45044.2

*Water molecules are not included.