Structure of PDB 3lvp Chain A Binding Site BS01

Receptor Information
>3lvp Chain A (length=289) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PDEWEVAREKITMSRELGQGSFGMVYEGVAKGVVKDEPETRVAIKTVNEA
ASMRERIEFLNEASVMKEFNCHHVVRLLGVVSQGQPTLVIMELMTRGDLK
SYLRSLRPEMEPVLAPPSLSKMIQMAGEIADGMAYLNANKFVHRDLAARN
CMVAEDFTVKIGDFGMTRDIYGGKGLLPVRWMSPESLKDGVFTTYSDVWS
FGVVLWEIATLAEQPYQGLSNEQVLRFVMEGGLLDKPDNCPDMLFELMRM
CWQYNPKMRPSFLEIISSIKEEMEPGFREVSFYYSEENK
Ligand information
Ligand IDPDR
InChIInChI=1S/C17H15ClN4O2/c1-22-8-10(12-6-9-11(18)4-5-19-16(9)20-12)15-13(22)7-14(23-2)17(21-15)24-3/h4-8H,1-3H3,(H,19,20)
InChIKeyISLVGFDZMORPFI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370COc1cc2n(C)cc(c3[nH]c4nccc(Cl)c4c3)c2nc1OC
ACDLabs 12.01Clc3c4cc(c2c1nc(OC)c(OC)cc1n(c2)C)nc4ncc3
OpenEye OEToolkits 1.7.0Cn1cc(c2c1cc(c(n2)OC)OC)c3cc4c(ccnc4[nH]3)Cl
FormulaC17 H15 Cl N4 O2
Name3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-5,6-dimethoxy-1-methyl-1H-pyrrolo[3,2-b]pyridine
ChEMBL
DrugBank
ZINCZINC000035979149
PDB chain3lvp 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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PDB3lvp Design of Potent IGF1-R Inhibitors Related to Bis-azaindoles
Resolution3.0 Å
Binding residue
(original residue number in PDB)		L1005 G1006 Q1007 A1031 K1033 M1079 M1082 G1085 M1142
Binding residue
(residue number reindexed from 1)		L17 G18 Q19 A43 K45 M91 M94 G97 M152
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.70,IC50=2nM
Enzymatic activity
Catalytic site (original residue number in PDB) D1135 R1139 N1140 D1153
Catalytic site (residue number reindexed from 1) D145 R149 N150 D163
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:3lvp, PDBe:3lvp, PDBj:3lvp
PDBsum3lvp
PubMed20545947
UniProtP08069|IGF1R_HUMAN Insulin-like growth factor 1 receptor (Gene Name=IGF1R)

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