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 5-(3,5-Dimethyl-1,2-Oxazol-4-Yl)-1-[2-(Morpholin-4-Yl)ethyl]-2-(2-Phenylethyl)-1h-Benzimidazole Ligand Info
Canonical SMILES CC1=C(C(=NO1)C)C2=CC3=C(C=C2)N(C(=N3)CCC4=CC=CC=C4)CCN5CCOCC5
InChI 1S/C26H30N4O2/c1-19-26(20(2)32-28-19)22-9-10-24-23(18-22)27-25(11-8-21-6-4-3-5-7-21)30(24)13-12-29-14-16-31-17-15-29/h3-7,9-10,18H,8,11-17H2,1-2H3
InChIKey ZVYCZICBBIUVHC-UHFFFAOYSA-N
PubChem Compound ID 72201025
Drug Binding Sites of Target  Top
PDB ID: 4NR5      Crystal structure of the bromodomain of human CREBBP in complex with an isoxazolyl-benzimidazole ligand
Method X-ray diffraction Resolution 1.66 Å Mutation No [1]
PDB Sequence
KIFKPEELRQ
1092
ALMPTLEALY
1102
RQDPESLPFR
1112
QPVDPQLLGI
1122
PDYFDIVKNP
1132

MDLSTIKRKL
1142
DTGQYQEPWQ
1152
YVDDVWLMFN
1162
NAWLYNRKTS
1172
RVYKFCSKLA
1182

EVFEQEIDPV
1192
MQS
Residue
Distance (Å)
LEU1109
3.986
PRO1110
3.256
PHE1111
3.892
GLN1113
4.796
VAL1115
3.548
LEU1119
3.684
LEU1120
3.543
Residue
Distance (Å)
ILE1122
3.774
TYR1125
4.025
ALA1164
4.176
TYR1167
4.081
ASN1168
3.016
ARG1173
4.257
VAL1174
3.648
PDB ID: 6DMK      A multiconformer ligand model of an isoxazolyl-benzimidazole ligand bound to the bromodomain of human CREBBP
Method X-ray diffraction Resolution 1.66 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
MQS
Residue
Distance (Å)
LEU1109
3.240
PRO1110
2.486
PHE1111
2.930
ARG1112
4.880
GLN1113
3.244
VAL1115
2.439
ASP1116
4.769
LEU1119
2.742
Residue
Distance (Å)
LEU1120
2.436
ILE1122
2.339
TYR1125
3.436
ALA1164
3.245
TYR1167
3.274
ASN1168
1.956
ARG1173
3.067
VAL1174
2.645
References  Top
REF 1 Crystal structure of the bromodomain of human CREBBP in complex with an isoxazolyl-benzimidazole ligand
REF 2 qFit-ligand Reveals Widespread Conformational Heterogeneity of Drug-Like Molecules in X-Ray Electron Density Maps. J Med Chem. 2018 Dec 27;61(24):11183-11198.

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