Structure of PDB 5hmk Chain A Binding Site BS02

Receptor Information
>5hmk Chain A (length=86) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TLVRPKPLLLKLLKSVGAQKDTYTMKEVLYYLGQYIMTKRLYDEKQQHIV
HCSNDLLGDLFGVPSFSVKEHRKIYTMIYRNLVVVN
Ligand information
Ligand ID62Q
InChIInChI=1S/C35H38F6N4O5/c1-2-6-30-33(50-25-11-9-24(10-12-25)34(36,37)38,14-5-16-45(30)31(47)26-23-42-15-13-27(26)35(39,40)41)32(48)44-19-17-43(18-20-44)28-7-3-4-8-29(28)49-22-21-46/h3-4,7-13,15,23,30,46H,2,5-6,14,16-22H2,1H3/t30-,33+/m1/s1
InChIKeyYHNPRKVZFODOHZ-NDKRRWIDSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCC[C@H]1N(CCC[C@@]1(Oc2ccc(cc2)C(F)(F)F)C(=O)N3CCN(CC3)c4ccccc4OCCO)C(=O)c5cnccc5C(F)(F)F
ACDLabs 12.01FC(F)(F)c5ccc(OC1(CCCN(C1CCC)C(=O)c2c(ccnc2)C(F)(F)F)C(N4CCN(c3c(cccc3)OCCO)CC4)=O)cc5
OpenEye OEToolkits 2.0.4CCCC1C(CCCN1C(=O)c2cnccc2C(F)(F)F)(C(=O)N3CCN(CC3)c4ccccc4OCCO)Oc5ccc(cc5)C(F)(F)F
OpenEye OEToolkits 2.0.4CCC[C@@H]1[C@@](CCCN1C(=O)c2cnccc2C(F)(F)F)(C(=O)N3CCN(CC3)c4ccccc4OCCO)Oc5ccc(cc5)C(F)(F)F
CACTVS 3.385CCC[CH]1N(CCC[C]1(Oc2ccc(cc2)C(F)(F)F)C(=O)N3CCN(CC3)c4ccccc4OCCO)C(=O)c5cnccc5C(F)(F)F
FormulaC35 H38 F6 N4 O5
Name{4-[2-(2-hydroxyethoxy)phenyl]piperazin-1-yl}[(2R,3S)-2-propyl-3-[4-(trifluoromethyl)phenoxy]-1-{[4-(trifluoromethyl)pyridin-3-yl]carbonyl}piperidin-3-yl]methanone
ChEMBL
DrugBank
ZINCZINC000165310384
PDB chain5hmk Chain B Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5hmk Discovery of Novel 3,3-Disubstituted Piperidines as Orally Bioavailable, Potent, and Efficacious HDM2-p53 Inhibitors.
Resolution2.17 Å
Binding residue
(original residue number in PDB)		K51 Y55
Binding residue
(residue number reindexed from 1)		K26 Y30
Annotation score1
Binding affinityMOAD: ic50=0.04uM
PDBbind-CN: -logKd/Ki=7.40,IC50=0.04uM
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:5hmk, PDBe:5hmk, PDBj:5hmk
PDBsum5hmk
PubMed26985323
UniProtQ00987|MDM2_HUMAN E3 ubiquitin-protein ligase Mdm2 (Gene Name=MDM2)

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