Structure of PDB 4ibm Chain A Binding Site BS01

Receptor Information
>4ibm 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]
SVYVPDEWEVSREKITLLRELGQGSFGMVYEGNARDIIKGEAETRVAVKT
VNESASLRERIEFLNEASVMKGFTCHHVVRLLGVVSKGQPTLVVMELMAH
GDLKSYLRSLRPEAENNPGRPPPTLQEMIQMAAEIADGMAYLNAKKFVHR
DLAARNCMVAHDFTVKIGDFGMTRDIYETDYYRKGGKGLLPVRWMAPESL
KDGVFTTSSDMWSFGVVLWEITSLAEQPYQGLSNEQVLKFVMDGGYLDQP
DNCPERVTDLMRMCWQFNPNMRPTFLEIVNLLKDDLHPSFPEVSFFHSEE
N
Ligand information
Ligand IDIR1
InChIInChI=1S/C18H10N6O/c25-18-12-10-13(19-20-17(12)21-22-18)15-14-8-4-5-9-24(14)23-16(15)11-6-2-1-3-7-11/h1-10H
InChIKeyRURYGRIJIZXNQD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C4N=Nc5nnc(c1c3ccccn3nc1c2ccccc2)cc45
CACTVS 3.370O=C1N=Nc2nnc(cc12)c3c4ccccn4nc3c5ccccc5
OpenEye OEToolkits 1.7.6c1ccc(cc1)c2c(c3ccccn3n2)c4cc5c(nn4)N=NC5=O
FormulaC18 H10 N6 O
Name5-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)-3H-pyrazolo[3,4-c]pyridazin-3-one
ChEMBL
DrugBank
ZINCZINC000095920846
PDB chain4ibm Chain A Residue 1301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4ibm A highly selective dual insulin receptor (IR)/insulin-like growth factor 1 receptor (IGF-1R) inhibitor derived from an extracellular signal-regulated kinase (ERK) inhibitor.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		L1002 G1003 A1028 M1076 E1077 M1079 A1080 G1082 M1139 D1150
Binding residue
(residue number reindexed from 1)		L21 G22 A47 M95 E96 M98 A99 G101 M158 D169
Annotation score1
Binding affinityMOAD: ic50=1.8uM
PDBbind-CN: -logKd/Ki=5.74,IC50=1.8uM
Enzymatic activity
Catalytic site (original residue number in PDB) D1132 A1134 R1136 N1137 D1150 E1159 L1171
Catalytic site (residue number reindexed from 1) D151 A153 R155 N156 D169 E178 L190
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:4ibm, PDBe:4ibm, PDBj:4ibm
PDBsum4ibm
PubMed23935097
UniProtP06213|INSR_HUMAN Insulin receptor (Gene Name=INSR)

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