Structure of PDB 3nw5 Chain A Binding Site BS01

Receptor Information
>3nw5 Chain A (length=302) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DVYVPDEWEVAREKITMSRELGQGSFGMVYEGVAKGVVKDEPETRVAIKT
VNEAASMRERIEFLNEASVMKEFNCHHVVRLLGVVSQGQPTLVIMELMTR
GDLKSYLRSLRPEMENNPVLAPPSLSKMIQMAGEIADGMAYLNANKFVHR
DLAARNCMVAEDFTVKIGDFGMTRDIYETDYYRKGGKGLLPVRWMSPESL
KDGVFTTYSDVWSFGVVLWEIATLAEQPYQGLSNEQVLRFVMEGGLLDKP
DNCPDMLFELMRMCWQYNPKMRPSFLEIISSIKEEMEPGFREVSFYYSEE
NK
Ligand information
Ligand IDLGX
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-/m1/s1
InChIKeyXXGADWBTSMHVDF-MRXNPFEDSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1cc2c(nc(nn2c1)[C@H]3CCCN3C(=O)c4ccc(nc4)F)Nc5cc([nH]n5)C6CC6
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
CACTVS 3.370Fc1ccc(cn1)C(=O)N2CCC[C@@H]2c3nn4cccc4c(Nc5cc([nH]n5)C6CC6)n3
OpenEye OEToolkits 1.7.0c1cc2c(nc(nn2c1)C3CCCN3C(=O)c4ccc(nc4)F)Nc5cc([nH]n5)C6CC6
FormulaC22 H21 F N8 O
NameN-(5-cyclopropyl-1H-pyrazol-3-yl)-2-{(2R)-1-[(6-fluoropyridin-3-yl)carbonyl]pyrrolidin-2-yl}pyrrolo[2,1-f][1,2,4]triazin-4-amine
ChEMBLCHEMBL1222711
DrugBank
ZINCZINC000058592424
PDB chain3nw5 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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PDB3nw5 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.
Resolution2.14 Å
Binding residue
(original residue number in PDB)
G976 Q977 V983 A1001 M1049 E1050 M1052 T1053 G1055 D1056 I1130
Binding residue
(residue number reindexed from 1)
G22 Q23 V29 A47 M95 E96 M98 T99 G101 D102 I176
Annotation score1
Binding affinityMOAD: ic50=8400nM
PDBbind-CN: -logKd/Ki=5.08,IC50=8400nM
BindingDB: IC50=8400nM
Enzymatic activity
Catalytic site (original residue number in PDB) D1105 R1109 N1110 D1123 E1132
Catalytic site (residue number reindexed from 1) D151 R155 N156 D169 E178
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:3nw5, PDBe:3nw5, PDBj:3nw5
PDBsum3nw5
PubMed20675137
UniProtP08069|IGF1R_HUMAN Insulin-like growth factor 1 receptor (Gene Name=IGF1R)

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