Target Binding Site Detail

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Target General Information
Ligand General Information
Drug Binding Sites of Target
References
Target General Information  Top
Target ID T03634 Target Info
Target Name CREB-binding protein (CREBBP)
Synonyms CREBbinding protein; CBP
Target Type Clinical trial Target
Gene Name CREBBP
Biochemical Class Acyltransferase
UniProt ID
CBP_HUMAN
Ligand General Information  Top
Ligand Name (3R)-N-[3-(3,4-dihydro-2H-quinolin-1-yl)-2,2-difluoropropyl]-3-methyl-2-oxo-3,4-dihydro-1H-quinoxaline-5-carboxamide Ligand Info
Canonical SMILES CC1C(=O)NC2=CC=CC(=C2N1)C(=O)NCC(CN3CCCC4=CC=CC=C43)(F)F
InChI 1S/C22H24F2N4O2/c1-14-20(29)27-17-9-4-8-16(19(17)26-14)21(30)25-12-22(23,24)13-28-11-5-7-15-6-2-3-10-18(15)28/h2-4,6,8-10,14,26H,5,7,11-13H2,1H3,(H,25,30)(H,27,29)/t14-/m1/s1
InChIKey HTEQIZSWLJNYLH-CQSZACIVSA-N
PubChem Compound ID 146035915
Drug Binding Sites of Target  Top
PDB ID: 6YIL      Crystal structure of the CREBBP bromodomain in complex with a tetrahydroquinoxaline ligand
Method X-ray diffraction Resolution 1.22 Å Mutation No [1]
PDB Sequence
FKPEELRQAL
1094
MPTLEALYRQ
1104
DPESLPFRQP
1114
VDPQLLGIPD
1124
YFDIVKNPMD
1134

LSTIKRKLDT
1144
GQYQEPWQYV
1154
DDVWLMFNNA
1164
WLYNRKTSRV
1174
YKFCSKLAEV
1184

FEQEIDPVMQ
1194
SLG
Residue
Distance (Å)
PRO1106
4.915
LEU1109
3.782
PRO1110
3.152
PHE1111
4.481
GLN1113
4.158
VAL1115
3.547
LEU1120
3.544
ILE1122
3.961
Residue
Distance (Å)
TYR1125
3.778
ALA1164
4.314
TYR1167
4.210
ASN1168
2.810
ARG1173
3.490
VAL1174
3.637
PHE1177
3.852
PDB ID: 6YIK      Crystal structure of the CREBBP bromodomain in complex with a tetrahydroquinoxaline ligand
Method X-ray diffraction Resolution 1.70 Å Mutation No [2]
PDB Sequence
KIFKPEELRQ
1092
ALMPTLEALY
1102
RQDPESLPFR
1112
QPVDPQLLGI
1122
PDYFDIVKNP
1132

MDLSTIKRKL
1142
DTGQYQEPWQ
1152
YVDDVWLMFN
1162
NAWLYNRKTS
1172
RVYKFCSKLA
1182

EVFEQEIDPV
1192
MQSL
Residue
Distance (Å)
ARG1091
4.035
GLN1092
3.860
MET1095
3.536
PRO1096
3.662
LEU1098
4.824
GLU1099
3.120
TYR1102
3.349
PRO1106
4.238
LEU1109
3.636
PRO1110
3.178
PHE1111
4.191
GLN1113
4.446
Residue
Distance (Å)
VAL1115
3.552
LEU1120
3.703
ILE1122
3.943
TYR1125
3.924
LYS1139
2.679
ALA1164
4.461
TYR1167
4.112
ASN1168
2.857
ARG1173
3.514
VAL1174
3.657
PHE1177
3.653
References  Top
REF 1 Crystal structure of the CREBBP bromodomain in complex with a tetrahydroquinoxaline ligand
REF 2 Crystal structure of the CREBBP bromodomain in complex with a tetrahydroquinoxaline ligand

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