Structure of PDB 5ln2 Chain A Binding Site BS01

Receptor Information
>5ln2 Chain A (length=95) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SQIPASEQETLVRPKPLLLKLLKSVGAQKDTYTMKEVLFYLGQYIMTKRL
YDEKQQHIVYCSNDLLGDLFGVPSFSVKEHRKIYTMIYRNLVVVN
Ligand information
Ligand ID6ZT
InChIInChI=1S/C32H34Cl2N4O3/c1-19(2)30-28-29(35-38(30)24-9-7-8-10-26(24)40-6)32(39)37(31(28)23-13-11-21(33)17-20(23)3)25-18-22(34)12-14-27(25)41-16-15-36(4)5/h7-14,17-19,31H,15-16H2,1-6H3/t31-/m0/s1
InChIKeyYBMQYNARIZUNIO-HKBQPEDESA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1ccccc1n2nc3C(=O)N([C@@H](c4ccc(Cl)cc4C)c3c2C(C)C)c5cc(Cl)ccc5OCCN(C)C
OpenEye OEToolkits 2.0.5Cc1cc(ccc1C2c3c(nn(c3C(C)C)c4ccccc4OC)C(=O)N2c5cc(ccc5OCCN(C)C)Cl)Cl
OpenEye OEToolkits 2.0.5Cc1cc(ccc1[C@H]2c3c(nn(c3C(C)C)c4ccccc4OC)C(=O)N2c5cc(ccc5OCCN(C)C)Cl)Cl
CACTVS 3.385COc1ccccc1n2nc3C(=O)N([CH](c4ccc(Cl)cc4C)c3c2C(C)C)c5cc(Cl)ccc5OCCN(C)C
FormulaC32 H34 Cl2 N4 O3
Name(4~{S})-5-[5-chloranyl-2-[2-(dimethylamino)ethoxy]phenyl]-4-(4-chloranyl-2-methyl-phenyl)-2-(2-methoxyphenyl)-3-propan-2-yl-4~{H}-pyrrolo[3,4-c]pyrazol-6-one
ChEMBLCHEMBL3691739
DrugBank
ZINCZINC000205627311
PDB chain5ln2 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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PDB5ln2 Discovery of a novel class of highly potent inhibitors of the p53-MDM2 interaction by structure-based design starting from a conformational argument.
Resolution1.58 Å
Binding residue
(original residue number in PDB)		L54 G58 I61 M62 Y67 Q72 V93 H96 I99 Y100
Binding residue
(residue number reindexed from 1)		L38 G42 I45 M46 Y51 Q56 V77 H80 I83 Y84
Annotation score1
Binding affinityMOAD: ic50=0.13nM
BindingDB: IC50=0.5nM
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:5ln2, PDBe:5ln2, PDBj:5ln2
PDBsum5ln2
PubMed27542305
UniProtQ00987|MDM2_HUMAN E3 ubiquitin-protein ligase Mdm2 (Gene Name=MDM2)

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