Structure of PDB 5hmk Chain B Binding Site BS01

Receptor Information
>5hmk Chain B (length=91) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ASEQETLVRPKPLLLKLLKSVGAQKDTYTMKEVLYYLGQYIMTKRLYDEK
QQHIVHCSNDLLGDLFGVPSFSVKEHRKIYTMIYRNLVVVN
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
Global viewLocal viewStructure summary

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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)		Q24 L54 L57 G58 I61 M62 Y67 Q72 F91 V93 H96 I99 Y100
Binding residue
(residue number reindexed from 1)		Q4 L34 L37 G38 I41 M42 Y47 Q52 F71 V73 H76 I79 Y80
Annotation score1
Binding affinityMOAD: 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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