4C4G

Structure-based design of orally bioavailable pyrrolopyridine inhibitors of the mitotic kinase MPS1

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A (A)	DUAL SPECIFICITY PROTEIN KINASE TTK	polymer	313	36195.2	1	UniProt (P33981) Pfam (PF00069)	HOMO SAPIENS (HUMAN)	2.7.12.1, PHOSPHOTYROSINE PICKED THREONINE-PROTEIN KINASE, PYT, MONOPOLAR SPINDLE KINASE 1, MPS1
2	B (A)	tert-butyl 6-((2-chloro-4-(dimethylcarbamoyl)phenyl)amino)-2-(1-methyl-1H-pyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridine-1-carboxylate	non-polymer		495.0	1	Chemie (7RO)
3	C, D (A)	2-(2-(2-(2-(2-(2-ETHOXYETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHANOL	non-polymer		310.4	2	Chemie (7PE)
4	E, F (A)	1,2-ETHANEDIOL	non-polymer		62.1	2	Chemie (EDO)
5	G (A)	water	water		18.0	8	Chemie (HOH)

Sequence modifications

A: 519 - 808 (UniProt: P33981)

PDB	External Database	Details
Met 496	-	expression tag
His 497	-	expression tag
His 498	-	expression tag
His 499	-	expression tag
His 500	-	expression tag
His 501	-	expression tag
His 502	-	expression tag
Ser 503	-	expression tag
Ser 504	-	expression tag
Gly 505	-	expression tag
Val 506	-	expression tag
Asp 507	-	expression tag
Leu 508	-	expression tag
Gly 509	-	expression tag
Thr 510	-	expression tag
Glu 511	-	expression tag
Asn 512	-	expression tag
Leu 513	-	expression tag
Tyr 514	-	expression tag
Phe 515	-	expression tag
Gln 516	-	expression tag
Ser 517	-	expression tag
Met 518	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	36195.2
Non-Polymers*	Number of molecules	5
	Total formula weight	1239.9
All*	Total formula weight	37435.1

*Water molecules are not included.