7UP4

Crystal structure of C-terminal Domain of MSK1 in complex with covalently bound pyrrolopyrimidine compound 20 (co-crystal)

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B	Ribosomal protein S6 kinase alpha-5	polymer	306	34668.8	2	UniProt (O75582) Pfam (PF00069) In PDB	Homo sapiens (human)	S6K-alpha-5,90 kDa ribosomal protein S6 kinase 5,Nuclear mitogen- and stress-activated protein kinase 1,RSK-like protein kinase,RSKL
2	A, B	(5M)-5-(2,5-dichloropyrimidin-4-yl)-5H-pyrrolo[3,2-d]pyrimidine	non-polymer		266.1	2	Chemie (O1K)
3		water	water		18.0	5	Chemie (HOH)

Sequence modifications

A, B: 414 - 737 (UniProt: O75582)

PDB	External Database	Details
Gly 413	-	expression tag
Gly 593	Pro 574	conflict
Ser 594	Asp 575	conflict
Gly 595	Asn 576	conflict
-	Gln 577	deletion
-	Pro 578	deletion
-	Leu 579	deletion
-	Lys 580	deletion
-	Thr 581	deletion
-	Pro 582	deletion
-	Cys 583	deletion
-	Phe 584	deletion
-	Thr 585	deletion
-	Leu 586	deletion
-	His 587	deletion
-	Tyr 588	deletion
-	Ala 589	deletion
-	Ala 590	deletion
-	Pro 591	deletion
-	Glu 592	deletion
-	Leu 593	deletion
-	Leu 594	deletion
-	Asn 595	deletion
-	Gln 596	deletion

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	69337.6
Non-Polymers*	Number of molecules	2
	Total formula weight	532.2
All*	Total formula weight	69869.8

*Water molecules are not included.