Structure of PDB 5hmi Chain B Binding Site BS01

Receptor Information
>5hmi Chain B (length=100) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PASEQETLVRPKPLLLKLLKSVGAQKDTYTMKEVLYYLGQYIMTKRLYDE
KQQHIVHCSNDLLGDLFGVPSFSVKEHRKIYTMIYRNLVVVNQQESSAGA
Ligand information
Ligand ID62T
InChIInChI=1S/C33H36F6N4O5S/c1-2-6-27-31(48-22-19-28(49-21-22)33(37,38)39,10-5-12-43(27)29(45)23-20-40-11-9-24(23)32(34,35)36)30(46)42-15-13-41(14-16-42)25-7-3-4-8-26(25)47-18-17-44/h3-4,7-9,11,19-21,27,44H,2,5-6,10,12-18H2,1H3/t27-,31+/m1/s1
InChIKeyKEKDAGVCTZPOAA-JOMNFKBKSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCC[C@H]1N(CCC[C@@]1(Oc2csc(c2)C(F)(F)F)C(=O)N3CCN(CC3)c4ccccc4OCCO)C(=O)c5cnccc5C(F)(F)F
CACTVS 3.385CCC[CH]1N(CCC[C]1(Oc2csc(c2)C(F)(F)F)C(=O)N3CCN(CC3)c4ccccc4OCCO)C(=O)c5cnccc5C(F)(F)F
ACDLabs 12.01C1(CCCN(C1CCC)C(=O)c2c(C(F)(F)F)ccnc2)(Oc3cc(C(F)(F)F)sc3)C(N4CCN(CC4)c5ccccc5OCCO)=O
OpenEye OEToolkits 2.0.4CCCC1C(CCCN1C(=O)c2cnccc2C(F)(F)F)(C(=O)N3CCN(CC3)c4ccccc4OCCO)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)c4ccccc4OCCO)Oc5cc(sc5)C(F)(F)F
FormulaC33 H36 F6 N4 O5 S
Name{4-[2-(2-hydroxyethoxy)phenyl]piperazin-1-yl}[(2R,3S)-2-propyl-1-{[4-(trifluoromethyl)pyridin-3-yl]carbonyl}-3-{[5-(trifluoromethyl)thiophen-3-yl]oxy}piperidin-3-yl]methanone
ChEMBLCHEMBL3805963
DrugBank
ZINCZINC000165474760
PDB chain5hmi Chain A Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5hmi Discovery of Novel 3,3-Disubstituted Piperidines as Orally Bioavailable, Potent, and Efficacious HDM2-p53 Inhibitors.
Resolution1.74 Å
Binding residue
(original residue number in PDB)		K51 Y55
Binding residue
(residue number reindexed from 1)		K32 Y36
Annotation score1
Binding affinityMOAD: ic50=0.015uM
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:5hmi, PDBe:5hmi, PDBj:5hmi
PDBsum5hmi
PubMed26985323
UniProtQ00987|MDM2_HUMAN E3 ubiquitin-protein ligase Mdm2 (Gene Name=MDM2)

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