Structure of PDB 4zgk Chain A Binding Site BS01

Receptor Information
>4zgk Chain A (length=94) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MQIPASEQETLVRPKPLLLKLLKSVGAQKDTYTMKEVLFYLGQYIMTKRL
YDEKQQHIVYCSNDLLGDLFGVPSFSVKEHRKIYTMIYRNLVVV
Ligand information
Ligand ID4NX
InChIInChI=1S/C26H18Cl3NO3/c27-17-5-1-15(2-6-17)11-21-24(22-14-30-23-12-19(29)9-10-20(22)23)26(32,33-25(21)31)13-16-3-7-18(28)8-4-16/h1-10,12,14,30,32H,11,13H2/t26-/m1/s1
InChIKeyMLBSWDQJORDIOB-AREMUKBSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1cc(ccc1CC2=C(C(OC2=O)(Cc3ccc(cc3)Cl)O)c4c[nH]c5c4ccc(c5)Cl)Cl
OpenEye OEToolkits 1.9.2c1cc(ccc1CC2=C([C@](OC2=O)(Cc3ccc(cc3)Cl)O)c4c[nH]c5c4ccc(c5)Cl)Cl
CACTVS 3.385O[C]1(Cc2ccc(Cl)cc2)OC(=O)C(=C1c3c[nH]c4cc(Cl)ccc34)Cc5ccc(Cl)cc5
CACTVS 3.385O[C@]1(Cc2ccc(Cl)cc2)OC(=O)C(=C1c3c[nH]c4cc(Cl)ccc34)Cc5ccc(Cl)cc5
ACDLabs 12.01Clc1ccc(cc1)CC2=C(C(OC2=O)(O)Cc3ccc(cc3)Cl)c4cnc5cc(Cl)ccc45
FormulaC26 H18 Cl3 N O3
Name(5R)-3,5-bis(4-chlorobenzyl)-4-(6-chloro-1H-indol-3-yl)-5-hydroxyfuran-2(5H)-one
ChEMBLCHEMBL4291833
DrugBank
ZINCZINC000584904972
PDB chain4zgk 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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PDB4zgk A Unique Mdm2-Binding Mode of the 3-Pyrrolin-2-one- and 2-Furanone-Based Antagonists of the p53-Mdm2 Interaction.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		L54 F55 G58 H96 I99 Y100
Binding residue
(residue number reindexed from 1)		L38 F39 G42 H80 I83 Y84
Annotation score1
Binding affinityMOAD: Kd=3.1uM
PDBbind-CN: -logKd/Ki=5.51,Kd=3.1uM
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:4zgk, PDBe:4zgk, PDBj:4zgk
PDBsum4zgk
PubMed27709883
UniProtQ00987|MDM2_HUMAN E3 ubiquitin-protein ligase Mdm2 (Gene Name=MDM2)

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