5HTC

Crystal structure of haspin (GSG2) in complex with bisubstrate inhibitor ARC-3372

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 haspin	polymer	357	40711.5	1	UniProt (Q8TF76) Pfam (PF12330)	Homo sapiens (Human)	Germ cell-specific gene 2 protein,H-haspin,Haploid germ cell-specific nuclear protein kinase
2	B (C)	ARC-3372 INHIBITOR	polymer	7	804.0	1		SYNTHETIC CONSTRUCT
3	C, D (A)	(4S)-2-METHYL-2,4-PENTANEDIOL	non-polymer		118.2	2	Chemie (MPD)
4	E (A)	SODIUM ION	non-polymer		23.0	1	Chemie (NA)
5	F (A)	DIMETHYL SULFOXIDE	non-polymer		78.1	1	Chemie (DMS)
6	G (C)	(2R)-2-{[6-({[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]carbonyl}amino)hexanoyl]amino}butanedioic acid (non-preferred name)	non-polymer		509.5	1	Chemie (66M)
7	H, I (A, C)	water	water		18.0	404	Chemie (HOH)

Sequence modifications

A: 465 - 798 (UniProt: Q8TF76)

PDB	External Database	Details
Met 442	-	initiating methionine
His 443	-	expression tag
His 444	-	expression tag
His 445	-	expression tag
His 446	-	expression tag
His 447	-	expression tag
His 448	-	expression tag
Ser 449	-	expression tag
Ser 450	-	expression tag
Gly 451	-	expression tag
Val 452	-	expression tag
Asp 453	-	expression tag
Leu 454	-	expression tag
Gly 455	-	expression tag
Thr 456	-	expression tag
Glu 457	-	expression tag
Asn 458	-	expression tag
Leu 459	-	expression tag
Tyr 460	-	expression tag
Phe 461	-	expression tag
Gln 462	-	expression tag
Ser 463	-	expression tag
Met 464	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	41515.5
Non-Polymers*	Number of molecules	5
	Total formula weight	846.9
All*	Total formula weight	42362.4

*Water molecules are not included.