7LJE

Discovery of Spirohydantoins as Selective, Orally Bioavailable Inhibitors of p300/CBP Histone Acetyltransferases

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B, C, D (A, B, C, D)	Histone acetyltransferase p300	polymer	348	40261.0	4	UniProt (Q09472) Pfam (PF08214)	Homo sapiens (Human)	p300 HAT,E1A-associated protein p300,Histone butyryltransferase p300,Histone crotonyltransferase p300,Protein 2-hydroxyisobutyryltransferase p300,Protein propionyltransferase p300
2	E, F, G, H (A, B, C, D)	2-[4-[(3'R,4S)-3'-fluoro-1-[2-[(4-fluorophenyl)methyl-[(1S)-2,2,2-trifluoro-1-methyl-ethyl]amino]-2-oxo-ethyl]-2,5-dioxo-spiro[imidazolidine-4,1'-indane]-5'-yl]pyrazol-1-yl]-N-methyl-acetamide	non-polymer		618.6	4	Chemie (Y2P)
3	I, J, K, L (A, B, C, D)	water	water		18.0	493	Chemie (HOH)

Sequence modifications

A, B, C, D: 1287 - 1666 (UniProt: Q09472)

PDB	External Database	Details
-	Glu 1523	deletion
-	Glu 1524	deletion
-	Glu 1525	deletion
-	Glu 1526	deletion
-	Arg 1527	deletion
-	Lys 1528	deletion
-	Arg 1529	deletion
-	Glu 1530	deletion
-	Glu 1531	deletion
-	Asn 1532	deletion
-	Thr 1533	deletion
-	Ser 1534	deletion
-	Asn 1535	deletion
-	Glu 1536	deletion
-	Ser 1537	deletion
-	Thr 1538	deletion
-	Asp 1539	deletion
-	Val 1540	deletion
-	Thr 1541	deletion
-	Lys 1542	deletion
-	Gly 1543	deletion
-	Asp 1544	deletion
-	Ser 1545	deletion
-	Lys 1546	deletion
-	Asn 1547	deletion
-	Ala 1548	deletion
-	Lys 1549	deletion
-	Lys 1550	deletion
-	Lys 1551	deletion
-	Asn 1552	deletion
-	Asn 1553	deletion
-	Lys 1554	deletion
Arg 1637	Lys 1637	conflict
Gly 1652	Met 1652	conflict

Contents of the asymmetric unit

Polymers	Number of chains	4
	Total formula weight	161044.0
Non-Polymers*	Number of molecules	4
	Total formula weight	2474.2
All*	Total formula weight	163518.2

*Water molecules are not included.