Structure of PDB 4zfi Chain C Binding Site BS01

Receptor Information
>4zfi Chain C (length=93) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QIPASEQETLVRPKPLLLKLLKSVGAQKDTYTMKEVLFYLGQYIMTKRLY
DEKQQHIVYCSNDLLGDLFGVPSFSVKEHRKIYTMIYRNLVVV
Ligand information
Ligand ID4NJ
InChIInChI=1S/C27H21Cl3N2O2/c1-32-26(33)22(12-16-2-6-18(28)7-3-16)25(23-15-31-24-13-20(30)10-11-21(23)24)27(32,34)14-17-4-8-19(29)9-5-17/h2-11,13,15,31,34H,12,14H2,1H3/t27-/m0/s1
InChIKeyHHGSWONIEYVVCX-MHZLTWQESA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN1C(=O)C(=C(c2c[nH]c3cc(Cl)ccc23)[C]1(O)Cc4ccc(Cl)cc4)Cc5ccc(Cl)cc5
OpenEye OEToolkits 1.9.2CN1C(=O)C(=C([C@]1(Cc2ccc(cc2)Cl)O)c3c[nH]c4c3ccc(c4)Cl)Cc5ccc(cc5)Cl
CACTVS 3.385CN1C(=O)C(=C(c2c[nH]c3cc(Cl)ccc23)[C@@]1(O)Cc4ccc(Cl)cc4)Cc5ccc(Cl)cc5
OpenEye OEToolkits 1.9.2CN1C(=O)C(=C(C1(Cc2ccc(cc2)Cl)O)c3c[nH]c4c3ccc(c4)Cl)Cc5ccc(cc5)Cl
ACDLabs 12.01C(c1ccc(cc1)Cl)C2(N(C(C(=C2c3cnc4c3ccc(c4)Cl)Cc5ccc(cc5)Cl)=O)C)O
FormulaC27 H21 Cl3 N2 O2
Name(5S)-3,5-bis(4-chlorobenzyl)-4-(6-chloro-1H-indol-3-yl)-5-hydroxy-1-methyl-1,5-dihydro-2H-pyrrol-2-one
ChEMBL
DrugBank
ZINCZINC000584904891
PDB chain4zfi Chain C Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4zfi 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 Y67 H96 I99 Y100
Binding residue
(residue number reindexed from 1)		L37 F38 G41 Y50 H79 I82 Y83
Annotation score1
Binding affinityMOAD: Kd=0.5uM
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:4zfi, PDBe:4zfi, PDBj:4zfi
PDBsum4zfi
PubMed27709883
UniProtQ00987|MDM2_HUMAN E3 ubiquitin-protein ligase Mdm2 (Gene Name=MDM2)

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