7UP7

Crystal structure of C-terminal Domain of MSK1 in complex with covalently bound with literature RSK2 inhibitor indazole cyanoacrylamide compound 26 (soak)

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B (A, B)	Ribosomal protein S6 kinase alpha-5	polymer	306	34668.8	2	UniProt (O75582) Pfam (PF00069)	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	C, D (A, B)	(2S)-2-cyano-N-(1-hydroxy-2-methylpropan-2-yl)-3-[3-(3,4,5-trimethoxyphenyl)-1H-indazol-5-yl]propanamide	non-polymer		452.5	2	Chemie (1LE)
3	E, F (A, B)	water	water		18.0	23	Chemie (HOH)

Sequence modifications

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

PDB	External Database	Details
Gly 413	-	expression tag
Gly 593	Pro 574	linker
Ser 594	Asp 575	linker
Gly 595	Asn 576	linker
-	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	905.0
All*	Total formula weight	70242.6

*Water molecules are not included.