9O7R

Crystal structure of human adenosine kinase (ADK) in complex with inhibitor BKI-1553

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A (A)	Isoform 2 of Adenosine kinase	polymer	465	52372.4	1	UniProt (P55263) Pfam (PF00294)	Homo sapiens (human)	AK,Adenosine 5'-phosphotransferase
2	B, C, D, E, F (A)	CHLORIDE ION	non-polymer		35.5	5	Chemie (CL) PubChem (312)
3	G (A)	1-{4-amino-3-[6-(cyclopropyloxy)naphthalen-2-yl]-1H-pyrazolo[3,4-d]pyrimidin-1-yl}-2-methylpropan-2-ol	non-polymer		389.4	1	Chemie (UW5) PubChem (122442455)
4	H, I, J, K, L... (A)	SULFATE ION	non-polymer		96.1	14	Chemie (SO4)
5	V (A)	water	water		18.0	10	Chemie (HOH)

Sequence modifications

A: 1 - 345 (UniProt: P55263)

PDB	External Database	Details
Met -119	-	initiating methionine
Ala -118	-	expression tag
His -117	-	expression tag
His -116	-	expression tag
His -115	-	expression tag
His -114	-	expression tag
His -113	-	expression tag
His -112	-	expression tag
Met -111	-	expression tag
Lys -110	-	expression tag
Ser -109	-	expression tag
Asp -108	-	expression tag
Ser -107	-	expression tag
Glu -106	-	expression tag
Val -105	-	expression tag
Asn -104	-	expression tag
Gln -103	-	expression tag
Glu -102	-	expression tag
Ala -101	-	expression tag
Lys -100	-	expression tag
Pro -99	-	expression tag
Glu -98	-	expression tag
Val -97	-	expression tag
Lys -96	-	expression tag
Pro -95	-	expression tag
Glu -94	-	expression tag
Val -93	-	expression tag
Lys -92	-	expression tag
Pro -91	-	expression tag
Glu -90	-	expression tag
Thr -89	-	expression tag
His -88	-	expression tag
Ile -87	-	expression tag
Asn -86	-	expression tag
Leu -85	-	expression tag
Lys -84	-	expression tag
Val -83	-	expression tag
Ser -82	-	expression tag
Asp -81	-	expression tag
Gly -80	-	expression tag
Ser -79	-	expression tag
Ser -78	-	expression tag
Glu -77	-	expression tag
Ile -76	-	expression tag
Phe -75	-	expression tag
Phe -74	-	expression tag
Lys -73	-	expression tag
Ile -72	-	expression tag
Lys -71	-	expression tag
Lys -70	-	expression tag
Thr -69	-	expression tag
Thr -68	-	expression tag
Pro -67	-	expression tag
Leu -66	-	expression tag
Arg -65	-	expression tag
Arg -64	-	expression tag
Leu -63	-	expression tag
Met -62	-	expression tag
Glu -61	-	expression tag
Ala -60	-	expression tag
Phe -59	-	expression tag
Ala -58	-	expression tag
Lys -57	-	expression tag
Arg -56	-	expression tag
Gln -55	-	expression tag
Gly -54	-	expression tag
Lys -53	-	expression tag
Glu -52	-	expression tag
Met -51	-	expression tag
Asp -50	-	expression tag
Ser -49	-	expression tag
Leu -48	-	expression tag
Arg -47	-	expression tag
Phe -46	-	expression tag
Leu -45	-	expression tag
Tyr -44	-	expression tag
Asp -43	-	expression tag
Gly -42	-	expression tag
Ile -41	-	expression tag
Arg -40	-	expression tag
Ile -39	-	expression tag
Gln -38	-	expression tag
Ala -37	-	expression tag
Asp -36	-	expression tag
Gln -35	-	expression tag
Thr -34	-	expression tag
Pro -33	-	expression tag
Glu -32	-	expression tag
Asp -31	-	expression tag
Leu -30	-	expression tag
Asp -29	-	expression tag
Met -28	-	expression tag
Glu -27	-	expression tag
Asp -26	-	expression tag
Asn -25	-	expression tag
Asp -24	-	expression tag
Ile -23	-	expression tag
Ile -22	-	expression tag
Glu -21	-	expression tag
Ala -20	-	expression tag
His -19	-	expression tag
Arg -18	-	expression tag
Glu -17	-	expression tag
Gln -16	-	expression tag
Ile -15	-	expression tag
Gly -14	-	expression tag
Gly -13	-	expression tag
Thr -12	-	expression tag
Leu -11	-	expression tag
Glu -10	-	expression tag
Ala -9	-	expression tag
Gln -8	-	expression tag
Thr -7	-	expression tag
Gln -6	-	expression tag
Gly -5	-	expression tag
Pro -4	-	expression tag
Gly -3	-	expression tag
Ala -2	-	expression tag
Ala -1	-	expression tag
Ala 0	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	52372.4
Non-Polymers*	Number of molecules	20
	Total formula weight	1911.6
All*	Total formula weight	54284.0

*Water molecules are not included.