Structure of PDB 4ipf Chain A Binding Site BS01

Receptor Information
>4ipf Chain A (length=85) Species: 8355 (Xenopus laevis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EKLVQPTPLLLSLLKSAGAQKETFTMKEVLYHLGQYIMAKQLYDEKQQHI
VHCSNDPLGELFGVQEFSVKEHRRIYAMISRNLVS
Ligand information
Ligand ID1F0
InChIInChI=1S/C38H48Cl2N4O4S/c1-8-48-33-26-29(36(2,3)4)14-19-32(33)34-41-37(5,27-10-15-30(39)16-11-27)38(6,28-12-17-31(40)18-13-28)44(34)35(45)43-23-21-42(22-24-43)20-9-25-49(7,46)47/h10-19,26H,8-9,20-25H2,1-7H3/t37-,38+/m0/s1
InChIKeyQBGKPEROWUKSBK-QPPIDDCLSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(N1CCN(CCCS(=O)(=O)C)CC1)N4C(=NC(c2ccc(Cl)cc2)(C4(c3ccc(Cl)cc3)C)C)c5ccc(cc5OCC)C(C)(C)C
CACTVS 3.370CCOc1cc(ccc1C2=N[C@@](C)(c3ccc(Cl)cc3)[C@](C)(N2C(=O)N4CCN(CCC[S](C)(=O)=O)CC4)c5ccc(Cl)cc5)C(C)(C)C
OpenEye OEToolkits 1.7.6CCOc1cc(ccc1C2=N[C@@]([C@@](N2C(=O)N3CCN(CC3)CCCS(=O)(=O)C)(C)c4ccc(cc4)Cl)(C)c5ccc(cc5)Cl)C(C)(C)C
OpenEye OEToolkits 1.7.6CCOc1cc(ccc1C2=NC(C(N2C(=O)N3CCN(CC3)CCCS(=O)(=O)C)(C)c4ccc(cc4)Cl)(C)c5ccc(cc5)Cl)C(C)(C)C
CACTVS 3.370CCOc1cc(ccc1C2=N[C](C)(c3ccc(Cl)cc3)[C](C)(N2C(=O)N4CCN(CCC[S](C)(=O)=O)CC4)c5ccc(Cl)cc5)C(C)(C)C
FormulaC38 H48 Cl2 N4 O4 S
Name[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethyl-4,5-dihydro-1H-imidazol-1-yl]{4-[3-(methylsulfonyl)propyl]piperazin-1-yl}methanone;
RO5045337;
RG7112
ChEMBLCHEMBL2386346
DrugBankDB14793
ZINCZINC000096270381
PDB chain4ipf Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4ipf MDM2 Small-Molecule Antagonist RG7112 Activates p53 Signaling and Regresses Human Tumors in Preclinical Cancer Models.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		L50 L53 I57 M58 Q68 H69 F87 V89 H92 Y96
Binding residue
(residue number reindexed from 1)		L30 L33 I37 M38 Q48 H49 F67 V69 H72 Y76
Annotation score1
Binding affinityMOAD: ic50=18nM
PDBbind-CN: -logKd/Ki=7.74,IC50=18nM
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

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Biological Process
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Cellular Component
External links
PDB RCSB:4ipf, PDBe:4ipf, PDBj:4ipf
PDBsum4ipf
PubMed23400593
UniProtP56273|MDM2_XENLA E3 ubiquitin-protein ligase Mdm2 (Gene Name=mdm2)

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