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 T86399 Target Info
Target Name Bromodomain-containing protein 2 (BRD2)
Synonyms Really interesting new gene 3 protein; RING3; O27.1.1; KIAA9001
Target Type Clinical trial Target
Gene Name BRD2
Biochemical Class Bromodomain
UniProt ID
BRD2_HUMAN
Ligand General Information  Top
Ligand Name 15-Methyl-4-(methylsulfonylmethyl)-8-(naphthalene-1-carbonyl)-8,12,17-triazatetracyclo[8.6.1.02,7.014,17]heptadeca-1(16),2(7),3,5,10,14-hexaen-13-one Ligand Info
Canonical SMILES CC1=C2C(=O)NC=C3N2C(=C1)C4=C(C=CC(=C4)CS(=O)(=O)C)N(C3)C(=O)C5=CC=CC6=CC=CC=C65
InChI 1S/C28H23N3O4S/c1-17-12-25-23-13-18(16-36(2,34)35)10-11-24(23)30(15-20-14-29-27(32)26(17)31(20)25)28(33)22-9-5-7-19-6-3-4-8-21(19)22/h3-14H,15-16H2,1-2H3,(H,29,32)
InChIKey SVWVGWHDUPYUFQ-UHFFFAOYSA-N
PubChem Compound ID 162371059
Drug Binding Sites of Target  Top
PDB ID: 7DPN      Crystal structure of BRD2(BD1)with ligand ZB-BD-224 bound
Method X-ray diffraction Resolution 1.80 Å Mutation No [1]
PDB Sequence
RVTNQLQYLH
83
KVVMKALWKH
93
QFAWPFRQPV
103
DAVKLGLPDY
113
HKIIKQPMDM
123

GTIKRRLENN
133
YYWAASECMQ
143
DFNTMFTNCY
153
IYNKPTDDIV
163
LMAQTLEKIF
173

LQKVASMPQE
183
EQEL
Residue
Distance (Å)
TRP97
2.921
PRO98
2.201
PHE99
3.230
GLN101
2.972
VAL103
3.212
LYS107
3.009
LEU108
3.435
Residue
Distance (Å)
LEU110
3.574
TYR113
4.046
CYS152
4.326
TYR155
3.821
ASN156
2.758
ILE162
2.989
MET165
3.119
PDB ID: 7DPO      Crystal Structure of BRD2(BD2)with Ligand ZB-BD-224 bound
Method X-ray diffraction Resolution 2.30 Å Mutation No [2]
PDB Sequence
GSHMEQLKHC
353
NGILKELLSK
363
KHAAYAWPFY
373
KPVDASALGL
383
HDYHDIIKHP
393

MDLSTVKRKM
403
ENRDYRDAQE
413
FAADVRLMFS
423
NCYKYNPPDH
433
DVAMARKLQD
444

VFEFRYAKMP
454
D
Residue
Distance (Å)
ALA367
4.982
TRP370
2.837
PRO371
2.682
PHE372
2.897
LYS374
3.774
PRO375
3.572
VAL376
3.998
ASP377
3.075
Residue
Distance (Å)
LEU381
3.228
LEU383
3.240
TYR386
4.403
CYS425
3.911
TYR428
4.228
ASN429
2.638
HIS433
3.384
MET438
2.542
References  Top
REF 1 Structure Base Design of A new chemotype of Four-Cycle Compounds as Bromodomain and Extra-Terminal (BET) Inhibitors with The Second Bromodomain Bias and Highly Anti-inflammatory Potency
REF 2 Structure Base Design of A new chemotype of Four-Cycle Compounds as Bromodomain and Extra-Terminal (BET) Inhibitors with The Second Bromodomain Bias and Highly Anti-inflammatory Potency

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