Structure of PDB 5lay Chain A Binding Site BS01

Receptor Information
>5lay 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 ID6SS
InChIInChI=1S/C27H26Cl2FN3O2/c1-3-35-18-7-4-6-16(12-18)14-33-15(2)25(31)23(19-8-5-9-21(29)24(19)30)27(33)20-11-10-17(28)13-22(20)32-26(27)34/h4-13,15,23,25H,3,14,31H2,1-2H3,(H,32,34)/t15-,23-,25+,27+/m0/s1
InChIKeyVTZPRLPCZBTKSH-VFICKSILSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCOc1cccc(CN2[C@@H](C)[C@@H](N)[C@H](c3cccc(Cl)c3F)[C@]24C(=O)Nc5cc(Cl)ccc45)c1
CACTVS 3.385CCOc1cccc(CN2[CH](C)[CH](N)[CH](c3cccc(Cl)c3F)[C]24C(=O)Nc5cc(Cl)ccc45)c1
OpenEye OEToolkits 2.0.5CCOc1cccc(c1)CN2[C@H]([C@H]([C@@H]([C@@]23c4ccc(cc4NC3=O)Cl)c5cccc(c5F)Cl)N)C
OpenEye OEToolkits 2.0.5CCOc1cccc(c1)CN2C(C(C(C23c4ccc(cc4NC3=O)Cl)c5cccc(c5F)Cl)N)C
FormulaC27 H26 Cl2 F N3 O2
Name(3~{S},3'~{S},4'~{S},5'~{S})-4'-azanyl-6-chloranyl-3'-(3-chloranyl-2-fluoranyl-phenyl)-1'-[(3-ethoxyphenyl)methyl]-5'-methyl-spiro[1~{H}-indole-3,2'-pyrrolidine]-2-one
ChEMBLCHEMBL4756922
DrugBank
ZINCZINC000584905222
PDB chain5lay Chain A Residue 205 [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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PDB5lay Discovery of Novel Spiro[3H-indole-3,2'-pyrrolidin]-2(1H)-one Compounds as Chemically Stable and Orally Active Inhibitors of the MDM2-p53 Interaction.
Resolution2.71 Å
Binding residue
(original residue number in PDB)		L54 I61 M62 Y67 F86 H96 I99
Binding residue
(residue number reindexed from 1)		L38 I45 M46 Y51 F70 H80 I83
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.47,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

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Biological Process
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Cellular Component
External links
PDB RCSB:5lay, PDBe:5lay, PDBj:5lay
PDBsum5lay
PubMed27775892
UniProtQ00987|MDM2_HUMAN E3 ubiquitin-protein ligase Mdm2 (Gene Name=MDM2)

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