Structure of PDB 4zyc Chain A Binding Site BS01

Receptor Information
>4zyc Chain A (length=84) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ETLVRPKPELLKLLKSVGAQKDTYTMKEVLFYLGQYIMTKRLYDEKQQHI
VYCSNDLLGDLFGVPSFSVKEHRKIYTMIYRNLV
Ligand information
Ligand ID4SS
InChIInChI=1S/C28H28ClN5O4/c1-4-36-24-13-19-14-27(35)34(22-11-6-17(3)12-23(22)38-16-26-30-32-33-31-26)28(18-7-9-20(29)10-8-18)21(19)15-25(24)37-5-2/h6-13,15,28H,4-5,14,16H2,1-3H3,(H,30,31,32,33)/t28-/m0/s1
InChIKeyFOCZOWVAISYOAB-NDEPHWFRSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CCOc1cc2c(cc1OCC)C(N(C(=O)C2)c3ccc(cc3OCc4[nH]nnn4)C)c5ccc(cc5)Cl
OpenEye OEToolkits 1.9.2CCOc1cc2c(cc1OCC)[C@@H](N(C(=O)C2)c3ccc(cc3OCc4[nH]nnn4)C)c5ccc(cc5)Cl
ACDLabs 12.01c5(ccc(C3N(c1c(cc(C)cc1)OCc2nnnn2)C(=O)Cc4c3cc(c(c4)OCC)OCC)cc5)Cl
CACTVS 3.385CCOc1cc2CC(=O)N([C@@H](c3ccc(Cl)cc3)c2cc1OCC)c4ccc(C)cc4OCc5[nH]nnn5
CACTVS 3.385CCOc1cc2CC(=O)N([CH](c3ccc(Cl)cc3)c2cc1OCC)c4ccc(C)cc4OCc5[nH]nnn5
FormulaC28 H28 Cl N5 O4
Name(S)-2-(2-((2H-tetrazol-5-yl)methoxy)-4-methylphenyl)-1-(4-chlorophenyl)-6,7-diethoxy-1,2-dihydroisoquinolin-3(4H)-one
ChEMBL
DrugBank
ZINCZINC000118790536
PDB chain4zyc Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4zyc Discovery of dihydroisoquinolinone derivatives as novel inhibitors of the p53-MDM2 interaction with a distinct binding mode.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		K51 L54 F55 G58 F86 V93 H96
Binding residue
(residue number reindexed from 1)		K27 L30 F31 G34 F62 V69 H72
Annotation score1
Binding affinityMOAD: ic50=0.38uM
PDBbind-CN: -logKd/Ki=6.42,IC50=0.38uM
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:4zyc, PDBe:4zyc, PDBj:4zyc
PDBsum4zyc
PubMed26141769
UniProtQ00987|MDM2_HUMAN E3 ubiquitin-protein ligase Mdm2 (Gene Name=MDM2)

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