9B16

Cryo-EM structure of human uMtCK1 in complex with ADP and covalent inhibitor CKi

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B, C, D, E... (A, B, C, D, E...)	Creatine kinase U-type, mitochondrial	polymer	418	47598.7	8	UniProt (P12532) Pfam (PF02807) Pfam (PF00217)	Homo sapiens (human)	Acidic-type mitochondrial creatine kinase,Mia-CK,Ubiquitous mitochondrial creatine kinase,U-MtCK
2	I, K, M, O, Q... (A, B, C, D, E...)	ADENOSINE-5'-DIPHOSPHATE	non-polymer		427.2	8	Chemie (ADP)
3	J, L, N, P, R... (A, B, C, D, E...)	(2S)-4-(chloroacetyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide	non-polymer		254.7	8	Chemie (KLU)

Sequence modifications

A, B, C, D, E, F, G, H: 1 - 379 (UniProt: P12532)

PDB	External Database	Details
Met -27	-	expression tag
Gly -26	-	expression tag
Ser -25	-	expression tag
Ser -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
Ser -17	-	expression tag
Ser -16	-	expression tag
Gly -15	-	expression tag
Leu -14	-	expression tag
Val -13	-	expression tag
Pro -12	-	expression tag
Arg -11	-	expression tag
Gly -10	-	expression tag
Ser -9	-	expression tag
His -8	-	expression tag
Met -7	-	expression tag
Glu -6	-	expression tag
Asn -5	-	expression tag
Leu -4	-	expression tag
Tyr -3	-	expression tag
Phe -2	-	expression tag
Gln -1	-	expression tag
Gly 0	-	expression tag
Gly 380	-	expression tag
Ser 381	-	expression tag
Ser 382	-	expression tag
Asp 383	-	expression tag
Tyr 384	-	expression tag
Lys 385	-	expression tag
Asp 386	-	expression tag
Asp 387	-	expression tag
Asp 388	-	expression tag
Asp 389	-	expression tag
Lys 390	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	8
	Total formula weight	380789.8
Non-Polymers*	Number of molecules	16
	Total formula weight	5455.0
All*	Total formula weight	386244.7

*Water molecules are not included.