Structure of PDB 3nw7 Chain A Binding Site BS01

Receptor Information
>3nw7 Chain A (length=297) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YVPDEWEVAREKITMSRELGQGSFGMVYEGVAKGVVKDEPETRVAIKTVN
EAASMRERIEFLNEASVMKEFNCHHVVRLLGVVSQGQPTLVIMELMTRGD
LKSYLRSLRPEMENNPVLAPPSLSKMIQMAGEIADGMAYLNANKFVHRDL
AARNCMVAEDFTVKIGDFGMTRDIYETDYYRKGLLPVRWMSPESLKDGVF
TTYSDVWSFGVVLWEIATLAEQPYQGLSNEQVLRFVMEGGLLDKPDNCPD
MLFELMRMCWQYNPKMRPSFLEIISSIKEEMEPGFREVSFYYSEENK
Ligand information
Ligand IDLGV
InChIInChI=1S/C19H17FN8O/c20-15-6-5-12(9-21-15)19(29)22-10-17-24-18(14-2-1-7-28(14)27-17)23-16-8-13(25-26-16)11-3-4-11/h1-2,5-9,11H,3-4,10H2,(H,22,29)(H2,23,24,25,26,27)
InChIKeyFQECDJFBKXFTIW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Fc1ncc(cc1)C(=O)NCc3nn2c(ccc2)c(n3)Nc4cc(nn4)C5CC5
OpenEye OEToolkits 1.7.0c1cc2c(nc(nn2c1)CNC(=O)c3ccc(nc3)F)Nc4cc(n[nH]4)C5CC5
CACTVS 3.370Fc1ccc(cn1)C(=O)NCc2nn3cccc3c(Nc4[nH]nc(c4)C5CC5)n2
FormulaC19 H17 F N8 O
NameN-({4-[(3-cyclopropyl-1H-pyrazol-5-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl}methyl)-6-fluoropyridine-3-carboxamide
ChEMBLCHEMBL1222855
DrugBank
ZINCZINC000058591398
PDB chain3nw7 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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PDB3nw7 Proline isosteres in a series of 2,4-disubstituted pyrrolo[1,2-f][1,2,4]triazine inhibitors of IGF-1R kinase and IR kinase.
Resolution2.11 Å
Binding residue
(original residue number in PDB)		L975 G976 V983 A1001 K1003 M1049 E1050 M1052 G1055 D1056 N1110 M1112 D1123 M1126
Binding residue
(residue number reindexed from 1)		L19 G20 V27 A45 K47 M93 E94 M96 G99 D100 N154 M156 D167 M170
Annotation score1
Binding affinityMOAD: ic50=5.3nM
PDBbind-CN: -logKd/Ki=8.28,IC50=5.3nM
BindingDB: IC50=5.3nM
Enzymatic activity
Catalytic site (original residue number in PDB) D1105 R1109 N1110 D1123 E1132
Catalytic site (residue number reindexed from 1) D149 R153 N154 D167 E176
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:3nw7, PDBe:3nw7, PDBj:3nw7
PDBsum3nw7
PubMed20675137
UniProtP08069|IGF1R_HUMAN Insulin-like growth factor 1 receptor (Gene Name=IGF1R)

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