9M6P

Discovery of a bifunctional PKMYT1-targeting PROTAC empowered by AI-generation

This is a non-PDB format compatible entry.

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B (AAA, BBB)	Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase	polymer	311	34498.1	2	UniProt (Q99640) Pfam (PF00069)	Homo sapiens (human)	Myt1 kinase
2	C, E (AAA, BBB)	2,4-dimethyl-3-[2-(2-methylpyrimidin-5-yl)-1~{H}-pyrrolo[2,3-b]pyridin-5-yl]phenol	non-polymer		330.4	2	Chemie (A1EMX)
3	D, F (AAA, BBB)	PHOSPHATE ION	non-polymer		95.0	2	Chemie (PO4)
4	G (BBB)	CHLORIDE ION	non-polymer		35.5	1	Chemie (CL)
5	H, I (AAA, BBB)	water	water		18.0	31	Chemie (HOH)

Sequence modifications

AAA, BBB: 75 - 362 (UniProt: Q99640)

PDB	External Database	Details
Met 52	-	initiating methionine
His 53	-	expression tag
His 54	-	expression tag
His 55	-	expression tag
His 56	-	expression tag
His 57	-	expression tag
His 58	-	expression tag
Ser 59	-	expression tag
Ser 60	-	expression tag
Gly 61	-	expression tag
Val 62	-	expression tag
Asp 63	-	expression tag
Leu 64	-	expression tag
Gly 65	-	expression tag
Thr 66	-	expression tag
Glu 67	-	expression tag
Asn 68	-	expression tag
Leu 69	-	expression tag
Tyr 70	-	expression tag
Phe 71	-	expression tag
Gln 72	-	expression tag
Ser 73	-	expression tag
Met 74	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	68996.3
Non-Polymers*	Number of molecules	5
	Total formula weight	886.2
All*	Total formula weight	69882.4

*Water molecules are not included.