Structure of PDB 7bj0 Chain B Binding Site BS02

Receptor Information
>7bj0 Chain B (length=94) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SQIPASEQETLVRPKPLLLKLLKSVGAQKDTYTMAEVLFYLGQYIMTKRL
YDEKQQHIVYCSNDLLGDLFGVPSFSVKEHRKIYTMIYRNLVVV
Ligand information
Ligand IDTVH
InChIInChI=1S/C26H22Cl2N2O5/c27-19-8-6-18(7-9-19)26(35-16-25(15-31)12-13-25)23-21(2-1-3-22(23)28)24(32)29(26)14-17-4-10-20(11-5-17)30(33)34/h1-11,31H,12-16H2/t26-/m1/s1
InChIKeyDWRQUFAXBKEFJN-AREMUKBSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc2c(c(c1)Cl)C(N(C2=O)Cc3ccc(cc3)[N+](=O)[O-])(c4ccc(cc4)Cl)OCC5(CC5)CO
CACTVS 3.385OCC1(CC1)CO[C@]2(N(Cc3ccc(cc3)[N+]([O-])=O)C(=O)c4cccc(Cl)c24)c5ccc(Cl)cc5
OpenEye OEToolkits 2.0.7c1cc2c(c(c1)Cl)[C@@](N(C2=O)Cc3ccc(cc3)[N+](=O)[O-])(c4ccc(cc4)Cl)OCC5(CC5)CO
CACTVS 3.385OCC1(CC1)CO[C]2(N(Cc3ccc(cc3)[N+]([O-])=O)C(=O)c4cccc(Cl)c24)c5ccc(Cl)cc5
FormulaC26 H22 Cl2 N2 O5
Name(3~{R})-4-chloranyl-3-(4-chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-2-[(4-nitrophenyl)methyl]isoindol-1-one
ChEMBLCHEMBL4852911
DrugBank
ZINCZINC000072126876
PDB chain7bj0 Chain B 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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PDB7bj0 Structure-Based Design of Potent and Orally Active Isoindolinone Inhibitors of MDM2-p53 Protein-Protein Interaction.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		L54 F55 G58 I61 Y67
Binding residue
(residue number reindexed from 1)		L38 F39 G42 I45 Y51
Annotation score1
Binding affinityBindingDB: IC50=1260nM
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

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Biological Process
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Cellular Component
External links
PDB RCSB:7bj0, PDBe:7bj0, PDBj:7bj0
PDBsum7bj0
PubMed33761253
UniProtQ00987|MDM2_HUMAN E3 ubiquitin-protein ligase Mdm2 (Gene Name=MDM2)

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