Structure of PDB 1rv1 Chain A Binding Site BS01

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 A 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 G58 I61 M62 Q72 H73 V93 H96 Y100
Binding residue
(residue number reindexed from 1)		L30 G34 I37 M38 Q48 H49 V69 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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