Structure of PDB 3i81 Chain A Binding Site BS01

Receptor Information
>3i81 Chain A (length=296) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DVYVPDEWEVAREKITMSRELGQGSFGMVYEGVAKGVVKDEPETRVAIKT
VNEAASMRERIEFLNEASVMKEFNCHHVVRLLGVVSQGQPTLVIMELMTR
GDLKSYLRSLRPEENNPVLAPPSLSKMIQMAGEIADGMAYLNANKFVHRD
LAARNCMVAEDFTVKIGDFGMTRDIYETDYYRLLPVRWMSPESLKDGVFT
TYSDVWSFGVVLWEIATLAEQPYQGLSNEQVLRFVMEGGLLDKPDNCPDM
LFELMRMCWQYNPKMRPSFLEIISSIKEEMEPGFREVSFYYSEENK
Ligand information
Ligand IDEBI
InChIInChI=1S/C23H24FN9O/c1-23(21(34)26-15-7-8-18(24)25-13-15)9-3-10-32(23)22-28-20(17-4-2-11-33(17)31-22)27-19-12-16(29-30-19)14-5-6-14/h2,4,7-8,11-14H,3,5-6,9-10H2,1H3,(H,26,34)(H2,27,28,29,30,31)/t23-/m0/s1
InChIKeyLQVXSNNAFNGRAH-QHCPKHFHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0CC1(CCCN1c2nc(c3cccn3n2)Nc4cc(n[nH]4)C5CC5)C(=O)Nc6ccc(nc6)F
CACTVS 3.352C[C]1(CCCN1c2nn3cccc3c(Nc4[nH]nc(c4)C5CC5)n2)C(=O)Nc6ccc(F)nc6
CACTVS 3.352C[C@]1(CCCN1c2nn3cccc3c(Nc4[nH]nc(c4)C5CC5)n2)C(=O)Nc6ccc(F)nc6
OpenEye OEToolkits 1.7.0C[C@]1(CCCN1c2nc(c3cccn3n2)Nc4cc(n[nH]4)C5CC5)C(=O)Nc6ccc(nc6)F
ACDLabs 11.02Fc1ncc(cc1)NC(=O)C6(N(c3nn2c(ccc2)c(n3)Nc4cc(nn4)C5CC5)CCC6)C
FormulaC23 H24 F N9 O
Name1-{4-[(3-cyclopropyl-1H-pyrazol-5-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl}-N-(6-fluoropyridin-3-yl)-2-methyl-L-proli namide;
BMS-754807
ChEMBLCHEMBL575448
DrugBankDB15399
ZINCZINC000043203317
PDB chain3i81 Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3i81 Discovery of a 2,4-disubstituted pyrrolo[1,2-f][1,2,4]triazine inhibitor (BMS-754807) of insulin-like growth factor receptor (IGF-1R) kinase in clinical development.
Resolution2.08 Å
Binding residue
(original residue number in PDB)		L975 V983 A1001 M1049 E1050 M1052 T1053 G1055 N1110 M1112 G1122 D1123 M1126
Binding residue
(residue number reindexed from 1)		L21 V29 A47 M95 E96 M98 T99 G101 N155 M157 G167 D168 M171
Annotation score1
Binding affinityMOAD: ic50=13nM
PDBbind-CN: -logKd/Ki=7.89,IC50=13nM
BindingDB: IC50=2nM
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:3i81, PDBe:3i81, PDBj:3i81
PDBsum3i81
PubMed19778024
UniProtP08069|IGF1R_HUMAN Insulin-like growth factor 1 receptor (Gene Name=IGF1R)

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