5OOT

Structure of CHK1 10-pt. mutant complex with aminopyrimido-benzodiazepinone LRRK2 inhibitor

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A (A)	Serine/threonine-protein kinase Chk1	polymer	297	34094.2	1	UniProt (O14757) Pfam (PF00069)	Homo sapiens (Human)	CHK1 checkpoint homolog,Cell cycle checkpoint kinase,Checkpoint kinase-1
2	B (A)	2-[(2-methoxy-4-{[4-(4-methylpiperazin-1-yl)piperidin-1-yl]carbonyl}phenyl)amino]-5,11-dimethyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one	non-polymer		570.7	1	Chemie (4K4)
3	C (A)	water	water		18.0	126	Chemie (HOH)

Sequence modifications

A: 1 - 289 (UniProt: O14757)

PDB	External Database	Details
Leu 59	Asn 59	engineered mutation
Ile 68	Val 68	engineered mutation
Met 84	Leu 84	engineered mutation
Leu 86	Tyr 86	engineered mutation
Ala 87	Cys 87	engineered mutation
Ser 91	Glu 91	engineered mutation
His 134	Glu 134	engineered mutation
Ala 147	Ser 147	engineered mutation
Tyr 149	Phe 149	engineered mutation
Ser 150	Gly 150	engineered mutation
His 290	-	expression tag
His 291	-	expression tag
His 292	-	expression tag
His 293	-	expression tag
His 294	-	expression tag
His 295	-	expression tag
His 296	-	expression tag
His 297	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	34094.2
Non-Polymers*	Number of molecules	1
	Total formula weight	570.7
All*	Total formula weight	34664.9

*Water molecules are not included.