Structure of PDB 6j5l Chain A Binding Site BS01

Receptor Information
>6j5l Chain A (length=282) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SGIRVHHIKRRDIVLKWELGEGAFGKVFLAECHNLDKMLVAVKALKEASE
SARQDFQREAELLTMLQHQHIVRFFGVCTEGRPLLMVFEYMRHGDLNRFL
RSHGPDAKLLAGGEDVAPGPLGLGQLLAVASQVAAGMVYLAGLHFVHRDL
ATRNCLVGQGLVVKIGDFGIYSTDYYRVTMLPIRWMPPESILYRKFTTES
DVWSFGVVLWEIFTYGKQPWYQLSNTEAIDCITQGRELERPRACPPEVYA
IMRGCWQREPQQRHSIKDVHARLQALAQAPPV
Ligand information
Ligand IDB9C
InChIInChI=1S/C24H27N7O2S/c1-34(32,33)30-21-5-3-2-4-17(21)15-26-19-7-8-22-20(14-19)24(29-28-22)18-6-9-23(27-16-18)31-12-10-25-11-13-31/h2-9,14,16,25-26,30H,10-13,15H2,1H3,(H,28,29)
InChIKeyZTJQDVXGJTWIGK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[S](=O)(=O)Nc1ccccc1CNc2ccc3[nH]nc(c4ccc(nc4)N5CCNCC5)c3c2
OpenEye OEToolkits 2.0.6CS(=O)(=O)Nc1ccccc1CNc2ccc3c(c2)c(n[nH]3)c4ccc(nc4)N5CCNCC5
ACDLabs 12.01C1N(CCNC1)c2ncc(cc2)c3nnc4c3cc(cc4)NCc5ccccc5NS(C)(=O)=O
FormulaC24 H27 N7 O2 S
NameN-{2-[({3-[6-(piperazin-1-yl)pyridin-3-yl]-1H-indazol-5-yl}amino)methyl]phenyl}methanesulfonamide
ChEMBLCHEMBL4457858
DrugBank
ZINC
PDB chain6j5l Chain A Residue 801 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6j5l The discovery of novel 3-aryl-indazole derivatives as peripherally restricted pan-Trk inhibitors for the treatment of pain.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		L516 G517 F521 V524 A542 Y591 M592 G595 R654 L657
Binding residue
(residue number reindexed from 1)		L19 G20 F24 V27 A41 Y90 M91 G94 R153 L156
Annotation score1
Binding affinityMOAD: ic50=1.6nM
PDBbind-CN: -logKd/Ki=8.80,IC50=1.6nM
BindingDB: IC50=1.6nM
Enzymatic activity
Catalytic site (original residue number in PDB) D650 R654 N655 D668
Catalytic site (residue number reindexed from 1) D149 R153 N154 D167
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:6j5l, PDBe:6j5l, PDBj:6j5l
PDBsum6j5l
PubMed31235262
UniProtP04629|NTRK1_HUMAN High affinity nerve growth factor receptor (Gene Name=NTRK1)

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