7TUN

Crystal structure analysis of human CKB complex with a covalent compound

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B (A, B)	Creatine kinase B-type	polymer	401	44973.6	2	UniProt (P12277) Pfam (PF02807) Pfam (PF00217)	Homo sapiens (human)	Brain creatine kinase,B-CK,Creatine kinase B chain,Creatine phosphokinase B-type,CPK-B
2	C, D (A, B)	(2S)-4-(chloroacetyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide	non-polymer		254.7	2	Chemie (KLU)
3	E, F (A, B)	water	water		18.0	7	Chemie (HOH)

Sequence modifications

A, B: 1 - 381 (UniProt: P12277)

PDB	External Database	Details
Met -19	-	initiating methionine
Gly -18	-	expression tag
Ser -17	-	expression tag
Ser -16	-	expression tag
His -15	-	expression tag
His -14	-	expression tag
His -13	-	expression tag
His -12	-	expression tag
His -11	-	expression tag
His -10	-	expression tag
Ser -9	-	expression tag
Ser -8	-	expression tag
Gly -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

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	89947.2
Non-Polymers*	Number of molecules	2
	Total formula weight	509.3
All*	Total formula weight	90456.5

*Water molecules are not included.