Structure of PDB 6pl3 Chain A Binding Site BS01

Receptor Information
>6pl3 Chain A (length=291) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ACVHHIKRRDIVLKWELGEGAFGKVFLAECHNLLPEQDKMLVAVKALKES
ESARQDFQREAELLTMLQHQHIVRFFGVCTEGRPLLMVFEYMRHGDLNRF
LRSHGPDAGGEDVAPGPLGLGQLLAVASQVAAGMVYLAGLHFVHRDLATR
NCLVGQGLVVKIGDFGMSRDIYSTDYYRVGGRTMLPIRWMPPESILYRKF
TTESDVWSFGVVLWEIFTYGKQPWYQLSNTEAIDCITQGRELERPRACPP
EVYAIMRGCWQREPQQRHSIKDVHARLQALAQAPPVYLDVL
Ligand information
Ligand IDOOD
InChIInChI=1S/C23H23N7O3/c1-23(2,3)19-13-20(30(26-19)18-7-5-4-6-8-18)25-21(31)14-33-22(32)16-9-11-17(12-10-16)29-15-24-27-28-29/h4-13,15H,14H2,1-3H3,(H,25,31)
InChIKeyPRZQRZSCFWKYBL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)(C)c1cc(n(n1)c2ccccc2)NC(=O)COC(=O)c3ccc(cc3)n4cnnn4
ACDLabs 12.01C(=O)(OCC(Nc1n(nc(C(C)(C)C)c1)c2ccccc2)=O)c3ccc(cc3)n4cnnn4
CACTVS 3.385CC(C)(C)c1cc(NC(=O)COC(=O)c2ccc(cc2)n3cnnn3)n(n1)c4ccccc4
FormulaC23 H23 N7 O3
Name2-[(3-tert-butyl-1-phenyl-1H-pyrazol-5-yl)amino]-2-oxoethyl 4-(1H-tetrazol-1-yl)benzoate
ChEMBLCHEMBL4447685
DrugBank
ZINCZINC000013097356
PDB chain6pl3 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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PDB6pl3 Type 2 inhibitor leads of human tropomyosin receptor kinase (hTrkA).
Resolution3.0 Å
Binding residue
(original residue number in PDB)		A542 E560 L564 F589 H648 L657 G667 D668 F669
Binding residue
(residue number reindexed from 1)		A43 E60 L64 F89 H144 L153 G163 D164 F165
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.52,IC50=3nM
BindingDB: IC50=3.0nM
Enzymatic activity
Catalytic site (original residue number in PDB) D650 R654 N655 D668
Catalytic site (residue number reindexed from 1) D146 R150 N151 D164
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:6pl3, PDBe:6pl3, PDBj:6pl3
PDBsum6pl3
PubMed31444087
UniProtP04629|NTRK1_HUMAN High affinity nerve growth factor receptor (Gene Name=NTRK1)

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