5KCV

Crystal structure of allosteric inhibitor, ARQ 092, in complex with autoinhibited form of AKT1

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A (A)	RAC-alpha serine/threonine-protein kinase	polymer	460	53558.0	1	UniProt (P31749) Pfam (PF00169) Pfam (PF00069) Pfam (PF00433)	Homo sapiens (Human)	Protein kinase B,PKB,Protein kinase B alpha,PKB alpha,Proto-oncogene c-Akt,RAC-PK-alpha
2	B (A)	3-[3-[4-(1-azanylcyclobutyl)phenyl]-5-phenyl-imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine	non-polymer		432.5	1	Chemie (6S1)
3	C (A)	water	water		18.0	79	Chemie (HOH)

Sequence modifications

A: 2 - 446 (UniProt: P31749)

PDB	External Database	Details
Met -13	-	expression tag
Gly -12	-	expression tag
His -11	-	expression tag
His -10	-	expression tag
His -9	-	expression tag
His -8	-	expression tag
His -7	-	expression tag
His -6	-	expression tag
Glu -5	-	expression tag
Asn -4	-	expression tag
Leu -3	-	expression tag
Tyr -2	-	expression tag
Phe -1	-	expression tag
Gln 0	-	expression tag
Gly 1	-	expression tag
Ala 114	Glu 114	engineered mutation
Ala 115	Glu 115	engineered mutation
Ala 116	Glu 116	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	53558.0
Non-Polymers*	Number of molecules	1
	Total formula weight	432.5
All*	Total formula weight	53990.5

*Water molecules are not included.