Structure of PDB 5kmk Chain A Binding Site BS01

Receptor Information
>5kmk Chain A (length=304) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SGLQGHIIENACVHHIKRRDIVLKWELGEGAFGKVFLAECHNLLPEQDKM
LVAVKALKESARQDFQREAELLTMLQHQHIVRFFGVCTEGRPLLMVFEYM
RHGDLNRFLRSHGPDAKLGGEDVAPGPLGLGQLLAVASQVAAGMVYLAGL
HFVHRDLATRNCLVGQGLVVKIGDFGMSRDIYSTDYYRVGGRTMLPIRWM
PPESILYRKFTTESDVWSFGVVLWEIFTYGKQPWYQLSNTEAIDCITQGR
ELERPRACPPEVYAIMRGCWQREPQQRHSIKDVHARLQALAQAPPVYLDV
LGHH
Ligand information
Ligand ID6UG
InChIInChI=1S/C20H13F5N2O/c1-11-2-9-17(18(26-11)12-3-6-14(21)7-4-12)27-19(28)15-8-5-13(10-16(15)22)20(23,24)25/h2-10H,1H3,(H,27,28)
InChIKeyFBACRSKJFHDTDV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1ccc(NC(=O)c2ccc(cc2F)C(F)(F)F)c(n1)c3ccc(F)cc3
OpenEye OEToolkits 2.0.5Cc1ccc(c(n1)c2ccc(cc2)F)NC(=O)c3ccc(cc3F)C(F)(F)F
FormulaC20 H13 F5 N2 O
Name2-fluoranyl-~{N}-[2-(4-fluorophenyl)-6-methyl-pyridin-3-yl]-4-(trifluoromethyl)benzamide
ChEMBLCHEMBL4469569
DrugBank
ZINCZINC000584904969
PDB chain5kmk Chain A Residue 901 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5kmk Structural characterization of nonactive site, TrkA-selective kinase inhibitors.
Resolution2.24 Å
Binding residue
(original residue number in PDB)		G485 L486 K544 I572 F646 H648 I666 D668 G670
Binding residue
(residue number reindexed from 1)		G2 L3 K55 I80 F152 H154 I172 D174 G176
Annotation score1
Binding affinityBindingDB: IC50=3300nM
Enzymatic activity
Catalytic site (original residue number in PDB) D650 A652 R654 N655 D668 S677 L689
Catalytic site (residue number reindexed from 1) D156 A158 R160 N161 D174 S183 L195
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:5kmk, PDBe:5kmk, PDBj:5kmk
PDBsum5kmk
PubMed28039433
UniProtP04629|NTRK1_HUMAN High affinity nerve growth factor receptor (Gene Name=NTRK1)

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