Structure of PDB 4jsc Chain B Binding Site BS01

Receptor Information
>4jsc Chain B (length=83) Species: 8355 (Xenopus laevis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KLVQPTPLLLSLLKSAGAQKETFTMKEVLYHLGQYIMAKQLYDEKQQHIV
HCSNDPLGELFGVQEFSVKEHRRIYAMISRNLV
Ligand information
Ligand ID1OY
InChIInChI=1S/C27H31Cl2F2N3O3/c1-26(2,3)12-21-27(14-32,18-8-7-15(28)11-20(18)30)22(17-5-4-6-19(29)23(17)31)24(34-21)25(37)33-10-9-16(36)13-35/h4-8,11,16,21-22,24,34-36H,9-10,12-13H2,1-3H3,(H,33,37)/t16-,21-,22-,24+,27-/m0/s1
InChIKeyMSOWFEGZEMCNQZ-UIHIWPSYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CC(C)(C)C[C@@H]1N[C@H]([C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c3ccc(Cl)cc3F)C(=O)NCC[C@H](O)CO
ACDLabs 12.01Clc1cccc(c1F)C3C(C(=O)NCCC(O)CO)NC(CC(C)(C)C)C3(C#N)c2ccc(Cl)cc2F
OpenEye OEToolkits 1.7.6CC(C)(C)CC1C(C(C(N1)C(=O)NCCC(CO)O)c2cccc(c2F)Cl)(C#N)c3ccc(cc3F)Cl
OpenEye OEToolkits 1.7.6CC(C)(C)C[C@H]1[C@]([C@H]([C@@H](N1)C(=O)NCC[C@@H](CO)O)c2cccc(c2F)Cl)(C#N)c3ccc(cc3F)Cl
CACTVS 3.370CC(C)(C)C[CH]1N[CH]([CH](c2cccc(Cl)c2F)[C]1(C#N)c3ccc(Cl)cc3F)C(=O)NCC[CH](O)CO
FormulaC27 H31 Cl2 F2 N3 O3
Name(3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)-D-prolinamide
ChEMBLCHEMBL2402574
DrugBank
ZINCZINC000096273114
PDB chain4jsc Chain B Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4jsc Discovery of RG7388, a Potent and Selective p53-MDM2 Inhibitor in Clinical Development.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		L50 M58 V89 K90 H92 I95 Y96
Binding residue
(residue number reindexed from 1)		L29 M37 V68 K69 H71 I74 Y75
Annotation score1
Binding affinityMOAD: ic50=74nM
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:4jsc, PDBe:4jsc, PDBj:4jsc
PDBsum4jsc
PubMed23808545
UniProtP56273|MDM2_XENLA E3 ubiquitin-protein ligase Mdm2 (Gene Name=mdm2)

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