Structure of PDB 2lzg Chain A Binding Site BS01

Receptor Information
>2lzg Chain A (length=125) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MCNTNMSVPTDGAVTTSQIPASEQETLVRPKPLLLKLLKSVGAQKDTYTM
KEVLFYLGQYIMTKRLYDEKQQHIVYCSNDLLGDLFGVPSFSVKEHRKIY
TMIYRNLVVVNQQESSDSGTSVSEN
Ligand information
Ligand ID13Q
InChIInChI=1S/C23H23Cl2NO3/c24-18-8-6-15(7-9-18)22-20(16-2-1-3-19(25)10-16)11-17(12-21(27)28)23(29)26(22)13-14-4-5-14/h1-3,6-10,14,17,20,22H,4-5,11-13H2,(H,27,28)/t17-,20-,22-/m1/s1
InChIKeyOMAPWASVHLHIRY-NQSCKRDGSA-N
SMILES
SoftwareSMILES
CACTVS 3.370OC(=O)C[CH]1C[CH]([CH](N(CC2CC2)C1=O)c3ccc(Cl)cc3)c4cccc(Cl)c4
CACTVS 3.370OC(=O)C[C@H]1C[C@@H]([C@H](N(CC2CC2)C1=O)c3ccc(Cl)cc3)c4cccc(Cl)c4
OpenEye OEToolkits 1.7.6c1cc(cc(c1)Cl)C2CC(C(=O)N(C2c3ccc(cc3)Cl)CC4CC4)CC(=O)O
ACDLabs 12.01O=C(O)CC4C(=O)N(CC1CC1)C(c2ccc(Cl)cc2)C(c3cccc(Cl)c3)C4
OpenEye OEToolkits 1.7.6c1cc(cc(c1)Cl)[C@H]2C[C@@H](C(=O)N([C@@H]2c3ccc(cc3)Cl)CC4CC4)CC(=O)O
FormulaC23 H23 Cl2 N O3
Name[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(cyclopropylmethyl)-2-oxopiperidin-3-yl]acetic acid
ChEMBLCHEMBL2177813
DrugBank
ZINCZINC000095576270
PDB chain2lzg 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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PDB2lzg Ordering of the N-Terminus of Human MDM2 by Small Molecule Inhibitors.
ResolutionN/A
Binding residue
(original residue number in PDB)		V14 T16 L54 G58 I61 Y67 V93 H96
Binding residue
(residue number reindexed from 1)		V14 T16 L54 G58 I61 Y67 V93 H96
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.77,Kd=16.9nM
BindingDB: IC50=34nM
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:2lzg, PDBe:2lzg, PDBj:2lzg
PDBsum2lzg
PubMed22991965
UniProtQ00987|MDM2_HUMAN E3 ubiquitin-protein ligase Mdm2 (Gene Name=MDM2)

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