Structure of PDB 3vzv Chain A Binding Site BS01

Receptor Information
>3vzv Chain A (length=85) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ETLVRPKPELLKLLKSVGAQKDTYTMKEVLFYLGQYIMTKRLYDEKQQHI
VYCSNDLLGDLFGVPSFSVKEHRKIYTMIYRNLVV
Ligand information
Ligand IDVZV
InChIInChI=1S/C29H32Cl2N4O2S/c1-17(2)23-24(27(37)34-16-6-7-22(34)26(36)33(4)5)38-28-32-29(3,19-10-14-21(31)15-11-19)25(35(23)28)18-8-12-20(30)13-9-18/h8-15,17,22,25H,6-7,16H2,1-5H3/t22-,25+,29-/m0/s1
InChIKeyBWUMOCARMRPCIP-HQQGYVGFSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CC(C)C1=C(SC2=N[C@](C)([C@H](N12)c3ccc(Cl)cc3)c4ccc(Cl)cc4)C(=O)N5CCC[C@H]5C(=O)N(C)C
OpenEye OEToolkits 1.7.6CC(C)C1=C(SC2=N[C@@]([C@H](N12)c3ccc(cc3)Cl)(C)c4ccc(cc4)Cl)C(=O)N5CCC[C@H]5C(=O)N(C)C
ACDLabs 12.01O=C(N(C)C)C5N(C(=O)C=3SC4=NC(c1ccc(Cl)cc1)(C(c2ccc(Cl)cc2)N4C=3C(C)C)C)CCC5
CACTVS 3.370CC(C)C1=C(SC2=N[C](C)([CH](N12)c3ccc(Cl)cc3)c4ccc(Cl)cc4)C(=O)N5CCC[CH]5C(=O)N(C)C
OpenEye OEToolkits 1.7.6CC(C)C1=C(SC2=NC(C(N12)c3ccc(cc3)Cl)(C)c4ccc(cc4)Cl)C(=O)N5CCCC5C(=O)N(C)C
FormulaC29 H32 Cl2 N4 O2 S
Name1-{[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-(propan-2-yl)-5,6-dihydroimidazo[2,1-b][1,3]thiazol-2-yl]carbonyl}-N,N-dimethyl-L-prolinamide
ChEMBLCHEMBL2315843
DrugBank
ZINCZINC000095594044
PDB chain3vzv Chain A Residue 200 [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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PDB3vzv Lead optimization of novel p53-MDM2 interaction inhibitors possessing dihydroimidazothiazole scaffold
Resolution2.8 Å
Binding residue
(original residue number in PDB)		L54 G58 M62 Y67 Q72 V93 H96 Y100
Binding residue
(residue number reindexed from 1)		L30 G34 M38 Y43 Q48 V69 H72 Y76
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.04,IC50=9.2nM
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:3vzv, PDBe:3vzv, PDBj:3vzv
PDBsum3vzv
PubMed23266121
UniProtQ00987|MDM2_HUMAN E3 ubiquitin-protein ligase Mdm2 (Gene Name=MDM2)

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