Structure of PDB 4hg7 Chain A Binding Site BS01

Receptor Information
>4hg7 Chain A (length=91) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QIPASEQETLVRPKPLLLKLLKSVGAQKDTYTMKEVLFYLGQYIMTKRLY
DAAQQHIVYCSNDLLGDLFGVPSFSVKEHRKIYTMIYRNLV
Ligand information
Ligand IDNUT
InChIInChI=1S/C30H30Cl2N4O4/c1-18(2)40-25-16-23(39-3)12-13-24(25)29-34-27(19-4-8-21(31)9-5-19)28(20-6-10-22(32)11-7-20)36(29)30(38)35-15-14-33-26(37)17-35/h4-13,16,18,27-28H,14-15,17H2,1-3H3,(H,33,37)/t27-,28+/m0/s1
InChIKeyBDUHCSBCVGXTJM-WUFINQPMSA-N
SMILES
SoftwareSMILES
CACTVS 3.370COc1ccc(c(OC(C)C)c1)C2=N[CH]([CH](N2C(=O)N3CCNC(=O)C3)c4ccc(Cl)cc4)c5ccc(Cl)cc5
ACDLabs 12.01O=C5NCCN(C(=O)N3C(=NC(c1ccc(Cl)cc1)C3c2ccc(Cl)cc2)c4ccc(OC)cc4OC(C)C)C5
OpenEye OEToolkits 1.7.6CC(C)Oc1cc(ccc1C2=NC(C(N2C(=O)N3CCNC(=O)C3)c4ccc(cc4)Cl)c5ccc(cc5)Cl)OC
CACTVS 3.370COc1ccc(c(OC(C)C)c1)C2=N[C@H]([C@H](N2C(=O)N3CCNC(=O)C3)c4ccc(Cl)cc4)c5ccc(Cl)cc5
OpenEye OEToolkits 1.7.6CC(C)Oc1cc(ccc1C2=N[C@H]([C@H](N2C(=O)N3CCNC(=O)C3)c4ccc(cc4)Cl)c5ccc(cc5)Cl)OC
FormulaC30 H30 Cl2 N4 O4
Name4-({(4S,5R)-4,5-bis(4-chlorophenyl)-2-[4-methoxy-2-(propan-2-yloxy)phenyl]-4,5-dihydro-1H-imidazol-1-yl}carbonyl)piperazin-2-one;
Nutlin 3a
ChEMBLCHEMBL191334
DrugBankDB17039
ZINCZINC000016051336
PDB chain4hg7 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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PDB4hg7 The structure of an MDM2-Nutlin-3a complex solved by the use of a validated MDM2 surface-entropy reduction mutant.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		L54 G58 I61 M62 Q72 H73 V93 H96 Y100
Binding residue
(residue number reindexed from 1)		L37 G41 I44 M45 Q55 H56 V76 H79 Y83
Annotation score1
Binding affinityMOAD: ic50=90nM
PDBbind-CN: -logKd/Ki=7.05,IC50=90nM
BindingDB: IC50=90nM,Ki=36nM,Kd=700nM
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:4hg7, PDBe:4hg7, PDBj:4hg7
PDBsum4hg7
PubMed23897459
UniProtQ00987|MDM2_HUMAN E3 ubiquitin-protein ligase Mdm2 (Gene Name=MDM2)

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