Structure of PDB 3qqu Chain B Binding Site BS01

Receptor Information
>3qqu Chain B (length=288) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VPDEWEVAREKITMSRELGQGSFGMVYEGVAKGVVKDEPETRVAIKTVNE
AASMRERIEFLNEASVMKEFNCHHVVRLLGVVSQGQPTLVIMELMTRGDL
KSYLRSLRPSLSKMIQMAGEIADGMAYLNANKFVHRDLAARNCMVAEDFT
VKIGDFGMTRDIYETDYYRKGGKGLLPVRWMSPESLKDGVFTTYSDVWSF
GVVLWEIATLAEQPYQGLSNEQVLRFVMEGGLLDKPDNCPDMLFELMRMC
WQYNPKMRPSFLEIISSIKEEMEPGFREVSFYYSEENK
Ligand information
Ligand ID01P
InChIInChI=1S/C24H24N6O2/c1-31-22-15-18(6-7-21(22)30-10-12-32-13-11-30)28-24-25-9-8-23(29-24)27-19-14-17-4-2-3-5-20(17)26-16-19/h2-9,14-16H,10-13H2,1H3,(H2,25,27,28,29)
InChIKeyLNEPMZDEABTAPY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01n1c5c(cc(c1)Nc2nc(ncc2)Nc4cc(OC)c(N3CCOCC3)cc4)cccc5
OpenEye OEToolkits 1.7.0COc1cc(ccc1N2CCOCC2)Nc3nccc(n3)Nc4cc5ccccc5nc4
CACTVS 3.370COc1cc(Nc2nccc(Nc3cnc4ccccc4c3)n2)ccc1N5CCOCC5
FormulaC24 H24 N6 O2
NameN~2~-[3-methoxy-4-(morpholin-4-yl)phenyl]-N~4~-(quinolin-3-yl)pyrimidine-2,4-diamine
ChEMBLCHEMBL1738698
DrugBank
ZINCZINC000066156652
PDB chain3qqu Chain B Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3qqu Discovery of 2,4-bis-arylamino-1,3-pyrimidines as insulin-like growth factor-1 receptor (IGF-1R) inhibitors.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		Q1004 V1010 A1028 E1077 M1079 G1082 D1083 M1139 D1150 M1153 D1156
Binding residue
(residue number reindexed from 1)		Q20 V26 A44 E93 M95 G98 D99 M144 D155 M158 D161
Annotation score1
Binding affinityBindingDB: IC50=2.4nM
Enzymatic activity
Catalytic site (original residue number in PDB) D1132 R1136 N1137 D1150 E1159
Catalytic site (residue number reindexed from 1) D137 R141 N142 D155 E164
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:3qqu, PDBe:3qqu, PDBj:3qqu
PDBsum3qqu
PubMed21414779
UniProtP08069|IGF1R_HUMAN Insulin-like growth factor 1 receptor (Gene Name=IGF1R)

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