9MRE

From DNA-Encoded Library Screening to AM-9747 - an MTA-Cooperative PRMT5 Inhibitor with Potent Oral in vivo Efficacy

This is a non-PDB format compatible entry.

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A (A)	Protein arginine N-methyltransferase 5	polymer	650	74281.3	1	UniProt (O14744) Pfam (PF17285) Pfam (PF05185) Pfam (PF17286)	Homo sapiens (human)	72 kDa ICln-binding protein,Histone-arginine N-methyltransferase PRMT5,Jak-binding protein 1,Shk1 kinase-binding protein 1 homolog,SKB1Hs
2	B (B)	Methylosome protein 50	polymer	344	36883.3	1	UniProt (Q9BQA1) Pfam (PF00400)	Homo sapiens (human)	MEP-50,Androgen receptor cofactor p44,WD repeat-containing protein 77,p44/Mep50
3	C (A)	2-amino-3-methyl-N-[(1R)-1-(pyrimidin-2-yl)ethyl]-N-{[5-(trifluoromethyl)pyridin-2-yl]methyl}quinoline-6-carboxamide	non-polymer		466.5	1	Chemie (A1BQW)
4	D (A)	5'-DEOXY-5'-METHYLTHIOADENOSINE	non-polymer		297.3	1	Chemie (MTA)
5	E, F, G, I, M (A)	GLYCEROL	non-polymer		92.1	5	Chemie (GOL)
6	H, K, N (A, B)	DI(HYDROXYETHYL)ETHER	non-polymer		106.1	3	Chemie (PEG)
7	J, L, O (A, B)	DIMETHYL SULFOXIDE	non-polymer		78.1	3	Chemie (DMS)
8	P, Q (A, B)	water	water		18.0	440	Chemie (HOH)

Sequence modifications

A: 1 - 637 (UniProt: O14744)

PDB	External Database	Details
Met -12	-	expression tag
Asp -11	-	expression tag
Tyr -10	-	expression tag
Lys -9	-	expression tag
Asp -8	-	expression tag
Asp -7	-	expression tag
Asp -6	-	expression tag
Asp -5	-	expression tag
Lys -4	-	expression tag
Gly -3	-	expression tag
Arg -2	-	expression tag
Ala -1	-	expression tag
Thr 0	-	expression tag

B: 2 - 342 (UniProt: Q9BQA1)

PDB	External Database	Details
Gly -1	-	expression tag
Ser 0	-	expression tag
Leu 1	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	111164.6
Non-Polymers*	Number of molecules	13
	Total formula weight	1777.0
All*	Total formula weight	112941.6

*Water molecules are not included.