Structure of PDB 5jfs Chain A Binding Site BS01

Receptor Information
>5jfs Chain A (length=277) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MHHHHHHLVPRGSVHHIKRRDIVLKWELGEGAFGKVFLAECHNLLPEQDK
MLVAVKALKEASESARQDFQREAELLTMLQHQHIVRFFGVCTEGRPLLMV
FEYMRHGDLNRFLRSHGPVAPGPLGLGQLLAVASQVAAGMVYLAGLHFVH
RDLATRNCLVGQGLVVKIGDFGLPIRWMPPESILYRKFTTESDVWSFGVV
LWEIFTYGKQPWYQLSNTEAIDCITQGRELERPRACPPEVYAIMRGCWQR
EPQQRHSIKDVHARLQALAQAPPVYLD
Ligand information
Ligand ID6K0
InChIInChI=1S/C22H19F2N7O2/c1-11(2)31-9-14(18-20(25)27-10-28-21(18)31)19(32)12-5-6-26-17(7-12)30-22(33)29-16-4-3-13(23)8-15(16)24/h3-11H,1-2H3,(H2,25,27,28)(H2,26,29,30,33)
InChIKeyRPNUUULYRBUSBJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4CC(C)n1cc(c2c1ncnc2N)C(=O)c3ccnc(c3)NC(=O)Nc4ccc(cc4F)F
CACTVS 3.385CC(C)n1cc(C(=O)c2ccnc(NC(=O)Nc3ccc(F)cc3F)c2)c4c(N)ncnc14
ACDLabs 12.01c1n(C(C)C)c4c(c1C(c3ccnc(NC(Nc2c(cc(cc2)F)F)=O)c3)=O)c(N)ncn4
FormulaC22 H19 F2 N7 O2
NameN-{4-[4-amino-7-(propan-2-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]pyridin-2-yl}-N'-(2,4-difluorophenyl)urea
ChEMBLCHEMBL4744936
DrugBank
ZINCZINC000147151495
PDB chain5jfs Chain A Residue 4000 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5jfs The Discovery of a Potent, Selective, and Peripherally Restricted Pan-Trk Inhibitor (PF-06273340) for the Treatment of Pain.
Resolution2.07 Å
Binding residue
(original residue number in PDB)		V524 A542 L564 V573 F589 Y591 M592 F646 L657 G667 D668 F669
Binding residue
(residue number reindexed from 1)		V36 A54 L76 V85 F101 Y103 M104 F148 L159 G169 D170 F171
Annotation score1
Binding affinityMOAD: ic50=2nM
Enzymatic activity
Catalytic site (original residue number in PDB) D650 A652 R654 N655 D668 L689
Catalytic site (residue number reindexed from 1) D152 A154 R156 N157 D170 L173
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:5jfs, PDBe:5jfs, PDBj:5jfs
PDBsum5jfs
PubMed27766865
UniProtP04629|NTRK1_HUMAN High affinity nerve growth factor receptor (Gene Name=NTRK1)

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