8R8E

DYRK1a in Complex with 2-Cyclopentyl-7-iodo-1H-indole-3-carbonitrile

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B, C (A, B, C)	Dual specificity tyrosine-phosphorylation-regulated kinase 1A	polymer	361	42081.5	3	UniProt (Q13627) Pfam (PF00069)	Homo sapiens (human)	Dual specificity YAK1-related kinase,HP86,Protein kinase minibrain homolog,hMNB
2	D (D)	Dual specificity tyrosine-phosphorylation-regulated kinase 1A	polymer	361	42001.6	1	UniProt (Q13627) Pfam (PF00069)	Homo sapiens (human)
3	AB, E, PA, Z (D, A, C, B)	2-cyclopentyl-7-iodanyl-1~{H}-indole-3-carbonitrile	non-polymer		336.2	4	Chemie (YOX)
4	CB, F, I, QA, Y (D, A, C, B)	PENTAETHYLENE GLYCOL	non-polymer		238.3	5	Chemie (1PE)
5	G (A)	TETRAETHYLENE GLYCOL	non-polymer		194.2	1	Chemie (PG4)
6	AA, CA, H, RA (B, A, C)	4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID	non-polymer		238.3	4	Chemie (EPE)
7	HA, J, P (B, A)	DI(HYDROXYETHYL)ETHER	non-polymer		106.1	3	Chemie (PEG)
8	BA, BB, DB, EA, GA... (B, D, A, C)	GLYCEROL	non-polymer		92.1	11	Chemie (GOL)
9	DA, FA, IA, M, N... (B, A, C)	1,2-ETHANEDIOL	non-polymer		62.1	6	Chemie (EDO)
10	EB, FB, GB, HB, IB... (D, B, A, C)	SULFATE ION	non-polymer		96.1	25	Chemie (SO4)
11	LB (D)	PHOSPHATE ION	non-polymer		95.0	1	Chemie (PO4)
12	MB, NB, OB, PB (A, B, C, D)	water	water		18.0	518	Chemie (HOH)

Sequence modifications

A, B, C: 127 - 485 (UniProt: Q13627)

PDB	External Database	Details
Ser 125	-	expression tag
Met 126	-	expression tag

D: 127 - 485 (UniProt: Q13627)

PDB	External Database	Details
Ser 125	-	expression tag
Met 126	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	4
	Total formula weight	168246.2
Non-Polymers*	Number of molecules	60
	Total formula weight	7883.9
All*	Total formula weight	176130.0

*Water molecules are not included.