Structure of PDB 3eta Chain A Binding Site BS01

Receptor Information
>3eta Chain A (length=293) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EVSREKITLLRELGQGSFGMVYEGNARDIIKGEAETRVAVKTVNESASLR
ERIEFLNEASVMKGFTCHHVVRLLGVVSKGQPTLVVMELMAHGDLKSYLR
SLRPEAENNPGRPPPTLQEMIQMAAEIADGMAYLNAKKFVHRDLAARNCM
VAHDFTVKIGDFGMTRDIYETDYYRKGKGLLPVRWMAPESLKDGVFTTSS
DMWSFGVVLWEITSLAEQPYQGLSNEQVLKFVMDGGYLDQPDNCPERVTD
LMRMCWQFNPKMRPTFLEIVNLLKDDLHPSFPEVSFFHSEENK
Ligand information
Ligand ID351
InChIInChI=1S/C33H27N5O2/c34-19-22-13-15-23(16-14-22)25-18-28-29(21-36-32(28)35-20-25)24-7-6-8-26(17-24)37-33(39)38-30-11-4-5-12-31(30)40-27-9-2-1-3-10-27/h1-18,20-21H,19,34H2,(H,35,36)(H2,37,38,39)
InChIKeyKSTUYVHCHCYOAB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(Nc2ccccc2Oc1ccccc1)Nc6cccc(c4c3cc(cnc3nc4)c5ccc(cc5)CN)c6
CACTVS 3.341NCc1ccc(cc1)c2cnc3[nH]cc(c4cccc(NC(=O)Nc5ccccc5Oc6ccccc6)c4)c3c2
OpenEye OEToolkits 1.5.0c1ccc(cc1)Oc2ccccc2NC(=O)Nc3cccc(c3)c4c[nH]c5c4cc(cn5)c6ccc(cc6)CN
FormulaC33 H27 N5 O2
Name1-(3-{5-[4-(aminomethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl}phenyl)-3-(2-phenoxyphenyl)urea
ChEMBLCHEMBL563292
DrugBank
ZINCZINC000039203035
PDB chain3eta Chain A Residue 2001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3eta Discovery of 3,5-disubstituted-1H-pyrrolo[2,3-b]pyridines as potent inhibitors of the insulin-like growth factor-1 receptor (IGF-1R) tyrosine kinase.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		L1002 A1028 K1030 E1047 M1051 E1077 M1079 G1082 F1128 M1139 G1149 D1150
Binding residue
(residue number reindexed from 1)		L13 A39 K41 E58 M62 E88 M90 G93 F139 M150 G160 D161
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.85,IC50=14nM
Enzymatic activity
Catalytic site (original residue number in PDB) D1132 A1134 R1136 N1137 D1150 E1159 L1171 P1172
Catalytic site (residue number reindexed from 1) D143 A145 R147 N148 D161 E170 L181 P182
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:3eta, PDBe:3eta, PDBj:3eta
PDBsum3eta
PubMed19394223
UniProtP06213|INSR_HUMAN Insulin receptor (Gene Name=INSR)

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