Structure of PDB 7na3 Chain A Binding Site BS01

Receptor Information
>7na3 Chain A (length=96) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSQIPASEQETLVRPKPLLLKLLKSVGAQKDTYTMKEVLFYLGQYIMTKR
LYDEKQQHIVYCSNDLLGDLFGVPSFSVKEHRKIYTMIYRNLVVVN
Ligand information
Ligand ID1I3
InChIInChI=1S/C26H31ClN6O3/c1-14-5-7-17(8-6-14)16(3)33-23-20(30-25(33)15(2)13-35-4)10-21(24-31-26(34)36-32-24)29-22(23)18-9-19(27)12-28-11-18/h9-12,14-17H,5-8,13H2,1-4H3,(H,31,32,34)/t14-,15-,16-,17-/m1/s1
InChIKeyBOHJWRUCGNOBMS-QBPKDAKJSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1CCC(CC1)[C@@H](C)n2c3c(cc(nc3c4cc(cnc4)Cl)C5=NOC(=O)N5)nc2[C@H](C)COC
CACTVS 3.385COC[CH](C)c1nc2cc(nc(c3cncc(Cl)c3)c2n1[CH](C)[CH]4CC[CH](C)CC4)C5=NOC(=O)N5
CACTVS 3.385COC[C@@H](C)c1nc2cc(nc(c3cncc(Cl)c3)c2n1[C@H](C)[C@@H]4CC[C@@H](C)CC4)C5=NOC(=O)N5
ACDLabs 12.01CC(COC)c1nc2cc(nc(c2n1C(C)C1CCC(C)CC1)c1cc(Cl)cnc1)C=1NC(=O)ON=1
OpenEye OEToolkits 2.0.7CC1CCC(CC1)C(C)n2c3c(cc(nc3c4cc(cnc4)Cl)C5=NOC(=O)N5)nc2C(C)COC
FormulaC26 H31 Cl N6 O3
Name3-[4-(5-chloropyridin-3-yl)-2-[(2S)-1-methoxypropan-2-yl]-3-{(1R)-1-[(1r,4R)-4-methylcyclohexyl]ethyl}-3H-imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazol-5(4H)-one
ChEMBL
DrugBank
ZINC
PDB chain7na3 Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7na3 Discovery of MK-4688 : an Efficient Inhibitor of the HDM2-p53 Protein-Protein Interaction.
Resolution2.21 Å
Binding residue
(original residue number in PDB)		L54 I61 Y67 V93 K94 H96 I99
Binding residue
(residue number reindexed from 1)		L39 I46 Y52 V78 K79 H81 I84
Annotation score1
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:7na3, PDBe:7na3, PDBj:7na3
PDBsum7na3
PubMed34714078
UniProtQ00987|MDM2_HUMAN E3 ubiquitin-protein ligase Mdm2 (Gene Name=MDM2)

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