Structure of PDB 3lw0 Chain A Binding Site BS01

Receptor Information
>3lw0 Chain A (length=292) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AADVYVPDEWEVAREKITMSRELGQGSFGMVYEGVAKGVVKDEPETRVAI
KTVNEAASMRERIEFLNEASVMKEFNCHHVVRLLGVVSQGQPTLVIMELM
TRGDLKSYLRSLRPPPSLSKMIQMAGEIADGMAYLNANKFVHRDLAARNC
MVAEDFTVKIGDFGMTRDIYETDYYRKGLLPVRWMSPESLKDGVFTTYSD
VWSFGVVLWEIATLAEQPYQGLSNEQVLRFVMEGGLLDKPDNCPDMLFEL
MRMCWQYNPKMRPSFLEIISSIKEEMEPGFREVSFYYSEENK
Ligand information
Ligand IDCCX
InChIInChI=1S/C28H28N6O/c29-15-19-7-8-26-25(14-19)20(17-31-26)4-1-2-11-34-12-9-22(10-13-34)33-28(35)24-6-3-5-23-21(16-30)18-32-27(23)24/h3,5-8,14,17-18,22,31-32H,1-2,4,9-13H2,(H,33,35)
InChIKeyGVZDPXYOJHKYRC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370O=C(NC1CCN(CCCCc2c[nH]c3ccc(cc23)C#N)CC1)c4cccc5c(c[nH]c45)C#N
OpenEye OEToolkits 1.7.0c1cc2c(c[nH]c2c(c1)C(=O)NC3CCN(CC3)CCCCc4c[nH]c5c4cc(cc5)C#N)C#N
ACDLabs 12.01N#Cc2c1cccc(c1nc2)C(=O)NC5CCN(CCCCc4c3cc(C#N)ccc3nc4)CC5
FormulaC28 H28 N6 O
Name3-cyano-N-{1-[4-(5-cyano-1H-indol-3-yl)butyl]piperidin-4-yl}-1H-indole-7-carboxamide;
3-Cyano-1H-indole-7-carboxylic acid {1-[4-(5-cyano-1H-indol-3-yl)-butyl]-piperidin-4-yl}-amide
ChEMBL
DrugBank
ZINCZINC000058632194
PDB chain3lw0 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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PDB3lw0 Allosteric IGF-1R Inhibitors.
Resolution1.79 Å
Binding residue
(original residue number in PDB)		M1054 V1063 M1079 H1133 L1174
Binding residue
(residue number reindexed from 1)		M72 V81 M97 H142 L180
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.40,IC50=0.4uM
Enzymatic activity
Catalytic site (original residue number in PDB) D1135 R1139 N1140 D1153 E1162
Catalytic site (residue number reindexed from 1) D144 R148 N149 D162 E171
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:3lw0, PDBe:3lw0, PDBj:3lw0
PDBsum3lw0
PubMed24900194
UniProtP08069|IGF1R_HUMAN Insulin-like growth factor 1 receptor (Gene Name=IGF1R)

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