Structure of PDB 3nw6 Chain A Binding Site BS01

Receptor Information
>3nw6 Chain A (length=301) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VYVPDEWEVAREKITMSRELGQGSFGMVYEGVAKGVVKDEPETRVAIKTV
NEAASMRERIEFLNEASVMKEFNCHHVVRLLGVVSQGQPTLVIMELMTRG
DLKSYLRSLRPEMENNPVLAPPSLSKMIQMAGEIADGMAYLNANKFVHRD
LAARNCMVAEDFTVKIGDFGMTRDIYETDYYRKGGKGLLPVRWMSPESLK
DGVFTTYSDVWSFGVVLWEIATLAEQPYQGLSNEQVLRFVMEGGLLDKPD
NCPDMLFELMRMCWQYNPKMRPSFLEIISSIKEEMEPGFREVSFYYSEEN
K
Ligand information
Ligand IDLGW
InChIInChI=1S/C22H21FN8O/c23-18-8-7-14(12-24-18)22(32)30-9-1-3-16(30)21-26-20(17-4-2-10-31(17)29-21)25-19-11-15(27-28-19)13-5-6-13/h2,4,7-8,10-13,16H,1,3,5-6,9H2,(H2,25,26,27,28,29)/t16-/m0/s1
InChIKeyXXGADWBTSMHVDF-INIZCTEOSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Fc1ccc(cn1)C(=O)N2CCC[C@H]2c3nn4cccc4c(Nc5cc([nH]n5)C6CC6)n3
CACTVS 3.370Fc1ccc(cn1)C(=O)N2CCC[CH]2c3nn4cccc4c(Nc5cc([nH]n5)C6CC6)n3
ACDLabs 12.01Fc1ncc(cc1)C(=O)N6CCCC6c4nc(Nc2nnc(c2)C3CC3)c5cccn5n4
OpenEye OEToolkits 1.7.0c1cc2c(nc(nn2c1)C3CCCN3C(=O)c4ccc(nc4)F)Nc5cc([nH]n5)C6CC6
OpenEye OEToolkits 1.7.0c1cc2c(nc(nn2c1)[C@@H]3CCCN3C(=O)c4ccc(nc4)F)Nc5cc([nH]n5)C6CC6
FormulaC22 H21 F N8 O
NameN-(5-cyclopropyl-1H-pyrazol-3-yl)-2-{(2S)-1-[(6-fluoropyridin-3-yl)carbonyl]pyrrolidin-2-yl}pyrrolo[2,1-f][1,2,4]triazin-4-amine
ChEMBLCHEMBL1222710
DrugBank
ZINCZINC000043200503
PDB chain3nw6 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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PDB3nw6 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.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		L975 G976 V983 A1001 K1003 M1049 E1050 M1052 T1053 G1055 R1109 M1112 G1122 M1126 R1128
Binding residue
(residue number reindexed from 1)		L20 G21 V28 A46 K48 M94 E95 M97 T98 G100 R154 M157 G167 M171 R173
Annotation score1
Binding affinityMOAD: ic50=7nM
PDBbind-CN: -logKd/Ki=8.15,IC50=7nM
BindingDB: IC50=162nM
Enzymatic activity
Catalytic site (original residue number in PDB) D1105 R1109 N1110 D1123 E1132
Catalytic site (residue number reindexed from 1) D150 R154 N155 D168 E177
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:3nw6, PDBe:3nw6, PDBj:3nw6
PDBsum3nw6
PubMed20675137
UniProtP08069|IGF1R_HUMAN Insulin-like growth factor 1 receptor (Gene Name=IGF1R)

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