Structure of PDB 5hmh Chain B Binding Site BS01

Receptor Information
>5hmh Chain B (length=99) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ASEQETLVRPKPLLLKLLKSVGAQKDTYTMKEVLYYLGQYIMTKRLYDEK
QQHIVHCSNDLLGDLFGVPSFSVKEHRKIYTMIYRNLVVVNQQESSAGA
Ligand information
Ligand ID62R
InChIInChI=1S/C35H38F6N4O6S/c1-2-7-28-33(51-23-20-29(52-22-23)35(39,40)41,12-6-14-45(28)31(48)24-21-42-13-11-25(24)34(36,37)38)32(49)44-17-15-43(16-18-44)26-8-3-4-9-27(26)50-19-5-10-30(46)47/h3-4,8-9,11,13,20-22,28H,2,5-7,10,12,14-19H2,1H3,(H,46,47)/t28-,33+/m1/s1
InChIKeyNWHQFQGJSWFQRZ-YDYNHKSESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4CCCC1C(CCCN1C(=O)c2cnccc2C(F)(F)F)(C(=O)N3CCN(CC3)c4ccccc4OCCCC(=O)O)Oc5cc(sc5)C(F)(F)F
OpenEye OEToolkits 2.0.4CCC[C@@H]1[C@@](CCCN1C(=O)c2cnccc2C(F)(F)F)(C(=O)N3CCN(CC3)c4ccccc4OCCCC(=O)O)Oc5cc(sc5)C(F)(F)F
CACTVS 3.385CCC[C@H]1N(CCC[C@@]1(Oc2csc(c2)C(F)(F)F)C(=O)N3CCN(CC3)c4ccccc4OCCCC(O)=O)C(=O)c5cnccc5C(F)(F)F
CACTVS 3.385CCC[CH]1N(CCC[C]1(Oc2csc(c2)C(F)(F)F)C(=O)N3CCN(CC3)c4ccccc4OCCCC(O)=O)C(=O)c5cnccc5C(F)(F)F
ACDLabs 12.01c1(ccccc1N5CCN(C(=O)C3(CCCN(C(=O)c2c(ccnc2)C(F)(F)F)C3CCC)Oc4csc(C(F)(F)F)c4)CC5)OCCCC(=O)O
FormulaC35 H38 F6 N4 O6 S
Name4-[2-(4-{[(2R,3S)-2-propyl-1-{[4-(trifluoromethyl)pyridin-3-yl]carbonyl}-3-{[5-(trifluoromethyl)thiophen-3-yl]oxy}piperidin-3-yl]carbonyl}piperazin-1-yl)phenoxy]butanoic acid
ChEMBLCHEMBL3805372
DrugBank
ZINCZINC000165276982
PDB chain5hmh 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

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PDB5hmh Discovery of Novel 3,3-Disubstituted Piperidines as Orally Bioavailable, Potent, and Efficacious HDM2-p53 Inhibitors.
Resolution1.79 Å
Binding residue
(original residue number in PDB)		K51 Y55
Binding residue
(residue number reindexed from 1)		K31 Y35
Annotation score1
Binding affinityMOAD: ic50=0.007uM
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
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Cellular Component
External links
PDB RCSB:5hmh, PDBe:5hmh, PDBj:5hmh
PDBsum5hmh
PubMed26985323
UniProtQ00987|MDM2_HUMAN E3 ubiquitin-protein ligase Mdm2 (Gene Name=MDM2)

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