Structure of PDB 4j7e Chain A Binding Site BS01

Receptor Information
>4j7e Chain A (length=86) Species: 8355 (Xenopus laevis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MEKLVQPTPLLLSLLKSAGAQKETFTMKEVLYHLGQYIMAKQLYDEKQQH
IVHCSNDPLGELFGVQEFSVKEHRRIYAMISRNLVS
Ligand information
Ligand IDI29
InChIInChI=1S/C27H34Cl2N4O3S/c1-20-30-26(2,21-6-10-23(28)11-7-21)27(3,22-8-12-24(29)13-9-22)33(20)25(34)32-17-15-31(16-18-32)14-5-19-37(4,35)36/h6-13H,5,14-19H2,1-4H3/t26-,27+/m0/s1
InChIKeyMCLBNCWBALNIBY-RRPNLBNLSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CC1=N[C@@](C)(c2ccc(Cl)cc2)[C@](C)(N1C(=O)N3CCN(CCC[S](C)(=O)=O)CC3)c4ccc(Cl)cc4
OpenEye OEToolkits 1.7.6CC1=N[C@@]([C@@](N1C(=O)N2CCN(CC2)CCCS(=O)(=O)C)(C)c3ccc(cc3)Cl)(C)c4ccc(cc4)Cl
CACTVS 3.370CC1=N[C](C)(c2ccc(Cl)cc2)[C](C)(N1C(=O)N3CCN(CCC[S](C)(=O)=O)CC3)c4ccc(Cl)cc4
ACDLabs 12.01O=C(N1CCN(CCCS(=O)(=O)C)CC1)N4C(=NC(c2ccc(Cl)cc2)(C4(c3ccc(Cl)cc3)C)C)C
OpenEye OEToolkits 1.7.6CC1=NC(C(N1C(=O)N2CCN(CC2)CCCS(=O)(=O)C)(C)c3ccc(cc3)Cl)(C)c4ccc(cc4)Cl
FormulaC27 H34 Cl2 N4 O3 S
Name[(4S,5R)-4,5-bis(4-chlorophenyl)-2,4,5-trimethyl-4,5-dihydro-1H-imidazol-1-yl]{4-[3-(methylsulfonyl)propyl]piperazin-1-yl}methanone
ChEMBLCHEMBL2407613
DrugBank
ZINCZINC000096916553
PDB chain4j7e Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB4j7e Deconstruction of a nutlin: dissecting the binding determinants of a potent protein-protein interaction inhibitor.
Resolution1.63 Å
Binding residue
(original residue number in PDB)		L50 L53 Y63 F87 V89 H92 I95 Y96
Binding residue
(residue number reindexed from 1)		L31 L34 Y44 F68 V70 H73 I76 Y77
Annotation score1
Binding affinityMOAD: Kd=14uM
PDBbind-CN: -logKd/Ki=4.85,Kd=14uM
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:4j7e, PDBe:4j7e, PDBj:4j7e
PDBsum4j7e
PubMed24900726
UniProtP56273|MDM2_XENLA E3 ubiquitin-protein ligase Mdm2 (Gene Name=mdm2)

[Back to BioLiP]