5TA8

Crystal structure of PLK1 in complex with a novel 5,6-dihydroimidazolo[1,5-f]pteridine 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 PLK1	polymer	358	40582.9	1	UniProt (P53350) Pfam (PF00069)	Homo sapiens (Human)	Polo-like kinase 1,PLK-1,Serine/threonine-protein kinase 13,STPK13
2	B (A)	ZINC ION	non-polymer		65.4	1	Chemie (ZN)
3	C (A)	4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide	non-polymer		543.6	1	Chemie (79C)
4	D (A)	water	water		18.0	43	Chemie (HOH)

Sequence modifications

A: 13 - 345 (UniProt: P53350)

PDB	External Database	Details
Met -12	-	initiating methionine
Ser -11	-	expression tag
Tyr -10	-	expression tag
Tyr -9	-	expression tag
His -8	-	expression tag
His -7	-	expression tag
His -6	-	expression tag
His -5	-	expression tag
His -4	-	expression tag
His -3	-	expression tag
Asp -2	-	expression tag
Tyr -1	-	expression tag
Asp 0	-	expression tag
Ile 1	-	expression tag
Pro 2	-	expression tag
Thr 3	-	expression tag
Thr 4	-	expression tag
Glu 5	-	expression tag
Asn 6	-	expression tag
Leu 7	-	expression tag
Tyr 8	-	expression tag
Phe 9	-	expression tag
Gln 10	-	expression tag
Gly 11	-	expression tag
Ala 12	-	expression tag
Val 210	Thr 210	conflict

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	40582.9
Non-Polymers*	Number of molecules	2
	Total formula weight	609.0
All*	Total formula weight	41191.9

*Water molecules are not included.