3TKI

Crystal structure of Chk1 in complex with inhibitor S25

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A	Serine/threonine-protein kinase Chk1	polymer	323	36922.2	1	UniProt (O14757) Pfam (PF00069) In PDB	Homo sapiens (human)
2	A	SULFATE ION	non-polymer		96.1	1	Chemie (SO4)
3	A	N-(2-aminoethyl)-5-(2-{[4-(morpholin-4-yl)pyridin-2-yl]amino}-1,3-thiazol-5-yl)pyridine-3-carboxamide	non-polymer		425.5	1	Chemie (S25)
4		water	water		18.0	222	Chemie (HOH)

Sequence modifications

A: 1 - 307 (UniProt: O14757)

PDB	External Database	Details
Arg 308	-	expression tag
Thr 309	-	expression tag
Pro 310	-	expression tag
Gly 311	-	expression tag
Ser 312	-	expression tag
Gly 313	-	expression tag
Trp 314	-	expression tag
Ser 315	-	expression tag
Lys 316	-	expression tag
Glu 317	-	expression tag
His 318	-	expression tag
His 319	-	expression tag
His 320	-	expression tag
His 321	-	expression tag
His 322	-	expression tag
His 323	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	36922.2
Non-Polymers*	Number of molecules	2
	Total formula weight	521.6
All*	Total formula weight	37443.7

*Water molecules are not included.