Structure of PDB 7na2 Chain A Binding Site BS01

Receptor Information
>7na2 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 ID1I0
InChIInChI=1S/C28H32ClN7O3/c1-16-5-7-17(8-6-16)15-36-25-20(32-27(36)35-9-10-38-23-4-2-3-22(23)35)12-21(26-33-28(37)39-34-26)31-24(25)18-11-19(29)14-30-13-18/h11-14,16-17,22-23H,2-10,15H2,1H3,(H,33,34,37)/t16-,17-,22-,23-/m1/s1
InChIKeyFDBWTMMKIZGUEZ-IEGYKGNPSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1CCC(CC1)Cn2c3c(cc(nc3c4cc(cnc4)Cl)C5=NOC(=O)N5)nc2N6CCO[C@H]7[C@H]6CCC7
CACTVS 3.385C[C@@H]1CC[C@H](CC1)Cn2c(nc3cc(nc(c4cncc(Cl)c4)c23)C5=NOC(=O)N5)N6CCO[C@@H]7CCC[C@@H]67
CACTVS 3.385C[CH]1CC[CH](CC1)Cn2c(nc3cc(nc(c4cncc(Cl)c4)c23)C5=NOC(=O)N5)N6CCO[CH]7CCC[CH]67
OpenEye OEToolkits 2.0.7CC1CCC(CC1)Cn2c3c(cc(nc3c4cc(cnc4)Cl)C5=NOC(=O)N5)nc2N6CCOC7C6CCC7
ACDLabs 12.01CC1CCC(CC1)Cn1c2c(nc(cc2nc1N1CCOC2CCCC21)C=1NC(=O)ON=1)c1cc(Cl)cnc1
FormulaC28 H32 Cl N7 O3
Name3-[4-(5-chloropyridin-3-yl)-2-[(4aR,7aR)-hexahydrocyclopenta[b][1,4]oxazin-4(4aH)-yl]-3-{[(1r,4R)-4-methylcyclohexyl]methyl}-3H-imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazol-5(4H)-one
ChEMBLCHEMBL3647052
DrugBank
ZINC
PDB chain7na2 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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PDB7na2 Discovery of MK-4688 : an Efficient Inhibitor of the HDM2-p53 Protein-Protein Interaction.
Resolution1.86 Å
Binding residue
(original residue number in PDB)		L54 G58 I61 F91 V93 K94 H96
Binding residue
(residue number reindexed from 1)		L39 G43 I46 F76 V78 K79 H81
Annotation score1
Binding affinityBindingDB: IC50=1nM
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:7na2, PDBe:7na2, PDBj:7na2
PDBsum7na2
PubMed34714078
UniProtQ00987|MDM2_HUMAN E3 ubiquitin-protein ligase Mdm2 (Gene Name=MDM2)

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