Structure of PDB 2zm3 Chain A Binding Site BS01

Receptor Information
>2zm3 Chain A (length=303) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SFSAADVYVPDEWEVAREKITMSRELGQGSFGMVYEGVAKGVVKDEPETR
VAIKTVNEAASMRERIEFLNEASVMKEFNCHHVVRLLGVVSQGQPTLVIM
ELMTRGDLKSYLRSLRPENPVLAPPSLSKMIQMAGEIADGMAYLNANKFV
HRDLAARNCMVAEDFTVKIGDFGMTRDIYETDYYRKGGKGLLPVRWMSPE
SLKDGVFTTYSDVWSFGVVLWEIATLAEQPYQGLSNEQVLRFVMEGGLLD
KPDNCPDMLFELMRMCWQYNPKMRPSFLEIISSIKEEMEPGFREVSFYYS
EEN
Ligand information
Ligand ID575
InChIInChI=1S/C21H20BrN3O2/c22-15-5-8-17-18(11-15)19(21(27)24-20(17)26)12-23-16-6-3-14(4-7-16)13-25-9-1-2-10-25/h3-8,11-12,23H,1-2,9-10,13H2,(H,24,26,27)/b19-12-
InChIKeyJFEKAVPMVOLVTH-UNOMPAQXSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(ccc1CN2CCCC2)N\C=C/3\c4cc(ccc4C(=O)NC3=O)Br
CACTVS 3.341Brc1ccc2C(=O)NC(=O)C(=CNc3ccc(CN4CCCC4)cc3)c2c1
OpenEye OEToolkits 1.5.0c1cc(ccc1CN2CCCC2)NC=C3c4cc(ccc4C(=O)NC3=O)Br
ACDLabs 10.04Brc1ccc2c(c1)/C(C(=O)NC2=O)=C/Nc3ccc(cc3)CN4CCCC4
CACTVS 3.341Brc1ccc2C(=O)NC(=O)C(=C/Nc3ccc(CN4CCCC4)cc3)\c2c1
FormulaC21 H20 Br N3 O2
Name(4Z)-6-bromo-4-({[4-(pyrrolidin-1-ylmethyl)phenyl]amino}methylidene)isoquinoline-1,3(2H,4H)-dione
ChEMBLCHEMBL263143
DrugBankDB07156
ZINCZINC000018068793
PDB chain2zm3 Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2zm3 Lead identification to generate isoquinolinedione inhibitors of insulin-like growth factor receptor (IGF-1R) for potential use in cancer treatment
Resolution2.5 Å
Binding residue
(original residue number in PDB)		L1005 Q1007 V1013 A1031 M1079 L1081 M1082 T1083 G1085 M1142
Binding residue
(residue number reindexed from 1)		L26 Q28 V34 A52 M100 L102 M103 T104 G106 M160
Annotation score1
Binding affinityMOAD: Kd=0.614uM
PDBbind-CN: -logKd/Ki=6.21,Kd=0.614uM
BindingDB: IC50=2420nM
Enzymatic activity
Catalytic site (original residue number in PDB) D1135 R1139 N1140 D1153 E1162
Catalytic site (residue number reindexed from 1) D153 R157 N158 D171 E180
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:2zm3, PDBe:2zm3, PDBj:2zm3
PDBsum2zm3
PubMed18501599
UniProtP08069|IGF1R_HUMAN Insulin-like growth factor 1 receptor (Gene Name=IGF1R)

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