9FMR

Structure of DDB1/Cdk12/Cyclin K with molecular glue SR-4835

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, D, G (A, D, G)	DNA damage-binding protein 1	polymer	864	96425.6	3	UniProt (Q16531) Pfam (PF10433) Pfam (PF03178)	Homo sapiens (human)	DDB p127 subunit,DNA damage-binding protein a,DDBa,Damage-specific DNA-binding protein 1,HBV X-associated protein 1,XAP-1,UV-damaged DNA-binding factor,UV-damaged DNA-binding protein 1,UV-DDB 1,XPE-binding factor,XPE-BF,Xeroderma pigmentosum group E-complementing protein,XPCe
2	B, E, H (B, E, H)	Cyclin-dependent kinase 12	polymer	351	40765.0	3	UniProt (Q9NYV4) Pfam (PF00069)	Homo sapiens (human)	Cdc2-related kinase,arginine/serine-rich,CrkRS,Cell division cycle 2-related protein kinase 7,CDC2-related protein kinase 7,Cell division protein kinase 12,hCDK12
3	C, F, I (C, F, I)	Cyclin-K	polymer	268	31429.2	3	UniProt (O75909) Pfam (PF00134) Pfam (PF21797)	Homo sapiens (human)
4	J, K, L (B, E, H)	~{N}-[[5,6-bis(chloranyl)-1~{H}-benzimidazol-2-yl]methyl]-9-(1-methylpyrazol-4-yl)-2-morpholin-4-yl-purin-6-amine	non-polymer		499.4	3	Chemie (RMF)
5	M, N, O (A, F, I)	water	water		18.0	5	Chemie (HOH)

Sequence modifications

A, D, G: 1 - 391 (UniProt: Q16531)

PDB	External Database	Details
Met -27	-	initiating methionine
Gly -26	-	expression tag
Ser -25	-	expression tag
Ser -24	-	expression tag
His -23	-	expression tag
His -22	-	expression tag
His -21	-	expression tag
His -20	-	expression tag
His -19	-	expression tag
His -18	-	expression tag
Ser -17	-	expression tag
Ala -16	-	expression tag
Ala -15	-	expression tag
His -14	-	expression tag
Ile -13	-	expression tag
Val -12	-	expression tag
Met -11	-	expression tag
Val -10	-	expression tag
Asp -9	-	expression tag
Ala -8	-	expression tag
Tyr -7	-	expression tag
Lys -6	-	expression tag
Pro -5	-	expression tag
Thr -4	-	expression tag
Lys -3	-	expression tag
Gly -2	-	expression tag
Gly -1	-	expression tag
Arg 0	-	expression tag

A, D, G: 708 - 1140 (UniProt: Q16531)

PDB	External Database	Details
Asn 392	-	linker
Gly 393	-	linker
Ile 394	-	linker
Gly 699	-	linker
Gly 700	-	linker
Asn 701	-	linker
Gly 702	-	linker
Asn 703	-	linker
Ser 704	-	linker
Gly 705	-	linker
Glu 706	-	linker
Ile 707	-	linker

B, E, H: 714 - 1063 (UniProt: Q9NYV4)

PDB	External Database	Details
Gly 713	-	expression tag

C, F, I: 1 - 267 (UniProt: O75909)

PDB	External Database	Details
Gly 0	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	9
	Total formula weight	505859.2
Non-Polymers*	Number of molecules	3
	Total formula weight	1498.1
All*	Total formula weight	507357.3

*Water molecules are not included.