8R9S

A soakable crystal form of human CDK7 in complex with AMP-PNP

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)	Cyclin-dependent kinase 7	polymer	371	42235.6	2	UniProt (P50613) Pfam (PF00069)	Homo sapiens (human)
2	C, E, G, H (A, B)	3,6,9,12,15,18,21,24,27,30,33,36,39-TRIDECAOXAHENTETRACONTANE-1,41-DIOL	non-polymer		634.8	4	Chemie (PE3)
3	D (A)	DI(HYDROXYETHYL)ETHER	non-polymer		106.1	1	Chemie (PEG)
4	F, I (A, B)	[(3S)-1-[4-(dimethylamino)butanoyl]pyrrolidin-3-yl] 4-[(5-methyl-3-propan-2-yl-pyrazolo[1,5-a]pyrimidin-7-yl)amino]piperidine-1-carboxylate	non-polymer		499.6	2	Chemie (YPK)
5	J, K (A, B)	water	water		18.0	70	Chemie (HOH)

Sequence modifications

A, B: 1 - 346 (UniProt: P50613)

PDB	External Database	Details
Met -24	-	initiating methionine
Ser -23	-	expression tag
Tyr -22	-	expression tag
Tyr -21	-	expression tag
His -20	-	expression tag
His -19	-	expression tag
His -18	-	expression tag
His -17	-	expression tag
His -16	-	expression tag
His -15	-	expression tag
Asp -14	-	expression tag
Tyr -13	-	expression tag
Asp -12	-	expression tag
Ile -11	-	expression tag
Pro -10	-	expression tag
Thr -9	-	expression tag
Thr -8	-	expression tag
Glu -7	-	expression tag
Asn -6	-	expression tag
Leu -5	-	expression tag
Tyr -4	-	expression tag
Phe -3	-	expression tag
Gln -2	-	expression tag
Gly -1	-	expression tag
Ser 0	-	expression tag
Arg 132	Trp 132	engineered mutation
Asp 164	Ser 164	engineered mutation
Glu 170	Thr 170	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	84471.3
Non-Polymers*	Number of molecules	7
	Total formula weight	3644.4
All*	Total formula weight	88115.7

*Water molecules are not included.