Structure of PDB 4zyi Chain A Binding Site BS01

Receptor Information
>4zyi Chain A (length=90) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PASEQETLVRPKPLLLKLLKSVGQKDTYTMKEVLFYLGQYIMTKRLYDEK
QQHIVYCSNDLLGDLFGVPSFSVKEHRKIYTMIYRNLVVV
Ligand information
Ligand ID4TH
InChIInChI=1S/C33H34ClN3O3/c1-5-22(2)40-31-20-29-25(18-30(31)39-4)19-32(38)37(33(29)24-6-8-26(34)9-7-24)28-12-10-27(11-13-28)36(3)21-23-14-16-35-17-15-23/h6-18,20,22,33H,5,19,21H2,1-4H3/t22-,33+/m1/s1
InChIKeyRNOXGLRIZIHGIA-NBLPZQPVSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CCC(C)Oc1cc2c(cc1OC)CC(=O)N(C2c3ccc(cc3)Cl)c4ccc(cc4)N(C)Cc5ccncc5
CACTVS 3.385CC[C@@H](C)Oc1cc2[C@@H](N(C(=O)Cc2cc1OC)c3ccc(cc3)N(C)Cc4ccncc4)c5ccc(Cl)cc5
CACTVS 3.385CC[CH](C)Oc1cc2[CH](N(C(=O)Cc2cc1OC)c3ccc(cc3)N(C)Cc4ccncc4)c5ccc(Cl)cc5
ACDLabs 12.01c1(Cl)ccc(cc1)C4c5c(CC(N4c3ccc(N(Cc2ccncc2)C)cc3)=O)cc(c(c5)OC(C)CC)OC
OpenEye OEToolkits 1.9.2CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N([C@H]2c3ccc(cc3)Cl)c4ccc(cc4)N(C)Cc5ccncc5
FormulaC33 H34 Cl N3 O3
Name(S)-7-((R)-sec-butoxy)-1-(4-chlorophenyl)-6-methoxy-2-(4-(methyl(pyridin-4-ylmethyl)amino)phenyl)-1,2-dihydroisoquinolin-3(4H)-one
ChEMBLCHEMBL3601317
DrugBank
ZINCZINC000118798104
PDB chain4zyi 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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PDB4zyi Discovery of a Dihydroisoquinolinone Derivative (NVP-CGM097): A Highly Potent and Selective MDM2 Inhibitor Undergoing Phase 1 Clinical Trials in p53wt Tumors.
Resolution1.67 Å
Binding residue
(original residue number in PDB)		Q24 L54 F55 G58 M62 Y67 Q72 F86 H96 I99
Binding residue
(residue number reindexed from 1)		Q5 L34 F35 G38 M42 Y47 Q52 F66 H76 I79
Annotation score1
Binding affinityMOAD: ic50=0.008uM
PDBbind-CN: -logKd/Ki=8.10,IC50=0.008uM
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:4zyi, PDBe:4zyi, PDBj:4zyi
PDBsum4zyi
PubMed26181851
UniProtQ00987|MDM2_HUMAN E3 ubiquitin-protein ligase Mdm2 (Gene Name=MDM2)

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