Structure of PDB 1ttv Chain A Binding Site BS01

Receptor Information
>1ttv Chain A (length=107) Species: 8355 (Xenopus laevis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NHISTSDQEKLVQPTPLLLSLLKSAGAQKETFTMKEVLYHLGQYIMAKQL
YDEKQQHIVHCSNDPLGELFGVQEFSVKEHRRIYAMISRNLVSANVKESS
EDIFGNV
Ligand information
Ligand IDIMY
InChIInChI=1S/C30H32Cl2N4O3/c1-19(2)39-26-18-24(38-3)12-13-25(26)29-34-27(20-4-8-22(31)9-5-20)28(21-6-10-23(32)11-7-21)36(29)30(37)35-16-14-33-15-17-35/h4-13,18-19,27-28,33H,14-17H2,1-3H3/t27-,28+/m0/s1
InChIKeyZXIPEZDMQNYFOO-WUFINQPMSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)Oc1cc(ccc1C2=NC(C(N2C(=O)N3CCNCC3)c4ccc(cc4)Cl)c5ccc(cc5)Cl)OC
CACTVS 3.341COc1ccc(c(OC(C)C)c1)C2=N[CH]([CH](N2C(=O)N3CCNCC3)c4ccc(Cl)cc4)c5ccc(Cl)cc5
ACDLabs 10.04O=C(N2C(=NC(c1ccc(Cl)cc1)C2c3ccc(Cl)cc3)c4ccc(OC)cc4OC(C)C)N5CCNCC5
OpenEye OEToolkits 1.5.0CC(C)Oc1cc(ccc1C2=N[C@H]([C@H](N2C(=O)N3CCNCC3)c4ccc(cc4)Cl)c5ccc(cc5)Cl)OC
CACTVS 3.341COc1ccc(c(OC(C)C)c1)C2=N[C@H]([C@H](N2C(=O)N3CCNCC3)c4ccc(Cl)cc4)c5ccc(Cl)cc5
FormulaC30 H32 Cl2 N4 O3
Name1-{[4,5-BIS(4-CHLOROPHENYL)-2-(2-ISOPROPOXY-4-METHOXYPHENYL)-4,5-DIHYDRO-1H-IMIDAZOL-1-YL]CARBONYL}PIPERAZINE;
CIS-[4,5-BIS-(4-CHLOROPHENYL)-2-(2-ISOPROPOXY-4-METHOXYPHENYL)-4,5-DIHYD ROIMIDAZOL-1-YL]-PIPERAZIN-1-YL-METHANONE
ChEMBL
DrugBankDB04144
ZINCZINC000014881086
PDB chain1ttv Chain A Residue 120 [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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PDB1ttv NMR structure of a complex between MDM2 and a small molecule inhibitor.
ResolutionN/A
Binding residue
(original residue number in PDB)		L50 L53 G54 I57 Q68 H69 V89 H92
Binding residue
(residue number reindexed from 1)		L38 L41 G42 I45 Q56 H57 V77 H80
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.80,IC50=160nM
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:1ttv, PDBe:1ttv, PDBj:1ttv
PDBsum1ttv
PubMed15557803
UniProtP56273|MDM2_XENLA E3 ubiquitin-protein ligase Mdm2 (Gene Name=mdm2)

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