Structure of PDB 3o23 Chain A Binding Site BS01

Receptor Information
>3o23 Chain A (length=293) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EWEVAREKITMSRELGQGSFGMVYEGVAKGVVKDEPETRVAIKTVNEAAS
MRERIEFLNEASVMKEFNCHHVVRLLGVVSQGQPTLVIMELMTRGDLKSY
LRSLRPEMENNPVLAPPSLSKMIQMAGEIADGMAYLNANKFVHRDLAARN
CMVAEDFTVKIGDFGMTRDIYETDYYRKGGKGLLPVRWMSPESLKDGVFT
TYSDVWSFGVVLWEIATLAEQPYQGLSNEQVLRFVMEGGLLDKPDNCPDM
LFELMRMCWQYNPKMRPSFLEIISSIKEEMEPGFREVSFYYSE
Ligand information
Ligand IDMQY
InChIInChI=1S/C21H16F3N3O4S/c1-13-19(28)27(15-6-8-16(9-7-15)32(30,31)21(22,23)24)20(29)26(13)12-14-10-11-25-18-5-3-2-4-17(14)18/h2-11,13H,12H2,1H3/t13-/m0/s1
InChIKeyGKQIKYWYJQQLLD-ZDUSSCGKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0CC1C(=O)N(C(=O)N1Cc2ccnc3c2cccc3)c4ccc(cc4)S(=O)(=O)C(F)(F)F
OpenEye OEToolkits 1.7.0C[C@H]1C(=O)N(C(=O)N1Cc2ccnc3c2cccc3)c4ccc(cc4)S(=O)(=O)C(F)(F)F
CACTVS 3.370C[C@@H]1N(Cc2ccnc3ccccc23)C(=O)N(C1=O)c4ccc(cc4)[S](=O)(=O)C(F)(F)F
CACTVS 3.370C[CH]1N(Cc2ccnc3ccccc23)C(=O)N(C1=O)c4ccc(cc4)[S](=O)(=O)C(F)(F)F
ACDLabs 12.01FC(F)(F)S(=O)(=O)c4ccc(N3C(=O)N(Cc1ccnc2c1cccc2)C(C3=O)C)cc4
FormulaC21 H16 F3 N3 O4 S
Name(5S)-5-methyl-1-(quinolin-4-ylmethyl)-3-{4-[(trifluoromethyl)sulfonyl]phenyl}imidazolidine-2,4-dione
ChEMBLCHEMBL1738841
DrugBank
ZINCZINC000066157050
PDB chain3o23 Chain A Residue 1 [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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PDB3o23 Discovery of the first non-ATP competitive IGF-1R kinase inhibitors: Advantages in comparison with competitive inhibitors
Resolution2.1 Å
Binding residue
(original residue number in PDB)		K1033 M1054 V1062 M1079 M1082 F1131 M1142 D1153 M1156
Binding residue
(residue number reindexed from 1)		K43 M64 V72 M89 M92 F141 M152 D163 M166
Annotation score1
Binding affinityMOAD: ic50=0.5uM
PDBbind-CN: -logKd/Ki=6.30,IC50=0.5uM
Enzymatic activity
Catalytic site (original residue number in PDB) D1135 R1139 N1140 D1153 E1162
Catalytic site (residue number reindexed from 1) D145 R149 N150 D163 E172
Enzyme Commision number 2.7.10.1: receptor protein-tyrosine kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004713 protein tyrosine kinase activity
GO:0004714 transmembrane receptor protein tyrosine kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation
GO:0007169 cell surface receptor protein tyrosine kinase signaling pathway
Cellular Component
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3o23, PDBe:3o23, PDBj:3o23
PDBsum3o23
PubMed21441024
UniProtP08069|IGF1R_HUMAN Insulin-like growth factor 1 receptor (Gene Name=IGF1R)

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