Structure of PDB 5oai Chain A Binding Site BS01

Receptor Information
>5oai Chain A (length=97) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MQIPASEQETLVRPKPLLLKLLKSVGAQKDTYTMKEVLFYLGQYIMTKRL
YDEKQQHIVYCSNDLLGDLFGVPSFSVKEHRKIYTMIYRNLVVVNQQ
Ligand information
Ligand IDB5K
InChIInChI=1S/C23H21ClF3N3O4/c1-23(2,3)29-21(32)20(30(10-31)9-11-6-14(25)18(27)15(26)7-11)17-13-5-4-12(24)8-16(13)28-19(17)22(33)34/h4-8,10,20,28H,9H2,1-3H3,(H,29,32)(H,33,34)/t20-/m1/s1
InChIKeyFZINKXKQKUDBDP-HXUWFJFHSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)(C)NC(=O)[C@H](N(Cc1cc(F)c(F)c(F)c1)C=O)c2c([nH]c3cc(Cl)ccc23)C(O)=O
OpenEye OEToolkits 2.0.6CC(C)(C)NC(=O)C(c1c2ccc(cc2[nH]c1C(=O)O)Cl)N(Cc3cc(c(c(c3)F)F)F)C=O
OpenEye OEToolkits 2.0.6CC(C)(C)NC(=O)[C@@H](c1c2ccc(cc2[nH]c1C(=O)O)Cl)N(Cc3cc(c(c(c3)F)F)F)C=O
CACTVS 3.385CC(C)(C)NC(=O)[CH](N(Cc1cc(F)c(F)c(F)c1)C=O)c2c([nH]c3cc(Cl)ccc23)C(O)=O
FormulaC23 H21 Cl F3 N3 O4
Name3-[(1~{R})-2-(~{tert}-butylamino)-1-[methanoyl-[[3,4,5-tris(fluoranyl)phenyl]methyl]amino]-2-oxidanylidene-ethyl]-6-chloranyl-1~{H}-indole-2-carboxylic acid
ChEMBL
DrugBank
ZINCZINC000113887672
PDB chain5oai 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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PDB5oai A fluorinated indole-based MDM2 antagonist selectively inhibits the growth of p53wtosteosarcoma cells.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		L54 G58 I61 F86 V93 H96 I99
Binding residue
(residue number reindexed from 1)		L38 G42 I45 F70 V77 H80 I83
Annotation score1
Binding affinityMOAD: Ki=0.1uM
PDBbind-CN: -logKd/Ki=5.15,Kd=7uM
BindingDB: Ki=0.13nM
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:5oai, PDBe:5oai, PDBj:5oai
PDBsum5oai
PubMed30715803
UniProtQ00987|MDM2_HUMAN E3 ubiquitin-protein ligase Mdm2 (Gene Name=MDM2)

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