Structure of PDB 1rv1 Chain A Binding Site BS03

Receptor Information
>1rv1 Chain A (length=85) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ETLVRPKPELLKLLKSVGAQKDTYTMKEVLFYLGQYIMTKRLYDEKQQHI
VYCSNDLLGDLFGVPSFSVKEHRKIYTMIYRNLVV
Ligand information
Ligand IDIMZ
InChIInChI=1S/C31H34Br2N4O4/c1-3-41-27-20-25(40-2)12-13-26(27)30-34-28(21-4-8-23(32)9-5-21)29(22-6-10-24(33)11-7-22)37(30)31(39)36-16-14-35(15-17-36)18-19-38/h4-13,20,28-29,38H,3,14-19H2,1-2H3/t28-,29+/m0/s1
InChIKeyPVRYEWOXWGDQHA-URLMMPGGSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04Brc1ccc(cc1)C5N=C(c2ccc(OC)cc2OCC)N(C(=O)N3CCN(CCO)CC3)C5c4ccc(Br)cc4
OpenEye OEToolkits 1.5.0CCOc1cc(ccc1C2=NC(C(N2C(=O)N3CCN(CC3)CCO)c4ccc(cc4)Br)c5ccc(cc5)Br)OC
OpenEye OEToolkits 1.5.0CCOc1cc(ccc1C2=N[C@H]([C@H](N2C(=O)N3CCN(CC3)CCO)c4ccc(cc4)Br)c5ccc(cc5)Br)OC
CACTVS 3.341CCOc1cc(OC)ccc1C2=N[C@H]([C@H](N2C(=O)N3CCN(CCO)CC3)c4ccc(Br)cc4)c5ccc(Br)cc5
CACTVS 3.341CCOc1cc(OC)ccc1C2=N[CH]([CH](N2C(=O)N3CCN(CCO)CC3)c4ccc(Br)cc4)c5ccc(Br)cc5
FormulaC31 H34 Br2 N4 O4
NameCIS-[4,5-BIS-(4-BROMOPHENYL)-2-(2-ETHOXY-4-METHOXYPHENYL)-4,5-DIHYDROIMIDAZOL-1-YL]-[4-(2-HYDROXYETHYL)PIPERAZIN-1-YL]METHANONE
ChEMBLCHEMBL407632
DrugBankDB02872
ZINCZINC000028467964
PDB chain1rv1 Chain C Residue 110 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1rv1 In vivo activation of the p53 pathway by small-molecule antagonists of MDM2.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		L54 H96 Y100
Binding residue
(residue number reindexed from 1)		L30 H72 Y76
Annotation score1
Binding affinityMOAD: ic50=0.14uM
PDBbind-CN: -logKd/Ki=6.85,IC50=0.14uM
BindingDB: IC50=140nM
Enzymatic activity
Enzyme Commision number 2.3.2.27: RING-type E3 ubiquitin transferase.
Gene Ontology
Biological Process
GO:0043066 negative regulation of apoptotic process
GO:0051726 regulation of cell cycle
Cellular Component
GO:0005634 nucleus

View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:1rv1, PDBe:1rv1, PDBj:1rv1
PDBsum1rv1
PubMed14704432
UniProtQ00987|MDM2_HUMAN E3 ubiquitin-protein ligase Mdm2 (Gene Name=MDM2)

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