4C67

Discovery of Epigenetic Regulator I-BET762: Lead Optimization to Afford a Clinical Candidate Inhibitor of the BET Bromodomains

Functional Information from PDB Data

site_id	AC1
Number of Residues	8
Details	BINDING SITE FOR RESIDUE L5S A 1170

Chain	Residue
A	TRP81
A	PRO82
A	LEU92
A	LYS99
A	ASN140
A	ILE146
A	HOH2160
A	HOH2211

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site_id	AC2
Number of Residues	3
Details	BINDING SITE FOR RESIDUE EDO A 1171

Chain	Residue
A	HOH2164
A	HOH2254
A	ASN117

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site_id	AC3
Number of Residues	6
Details	BINDING SITE FOR RESIDUE EDO A 1172

Chain	Residue
A	ILE100
A	ILE101
A	LYS102
A	THR103
A	ASN135
A	HOH2168

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Functional Information from PROSITE/UniProt

site_id	PS00633
Number of Residues	60
Details	BROMODOMAIN_1 Bromodomain signature. AwpFqqpvDavklnlpDYYkiIktpMdmgtIkkrlenny..Ywnaqeciqdfnt.MftNCyiY

Chain	Residue	Details
A	ALA80-TYR139

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Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI1
Number of Residues	1
Details	SITE: Acetylated histone binding => ECO:0000269|PubMed:22464331

Chain	Residue	Details
A	ASN140

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site_id	SWS_FT_FI2
Number of Residues	2
Details	CROSSLNK: Glycyl lysine isopeptide (Lys-Gly) (interchain with G-Cter in SUMO2) => ECO:0007744|PubMed:28112733

Chain	Residue	Details
A	LYS99

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