Structure of PDB 5jfx Chain A Binding Site BS01

Receptor Information
>5jfx 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 ID6K4
InChIInChI=1S/C23H22ClN7O3/c1-23(2,12-32)31-11-18(17-10-28-22(25)30-21(17)31)20(34)13-5-16(9-26-7-13)29-19(33)6-15-4-3-14(24)8-27-15/h3-5,7-11,32H,6,12H2,1-2H3,(H,29,33)(H2,25,28,30)
InChIKeyBPIWZDNVMQQBQX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01C(O)C(C)(C)n2cc(c1cnc(N)nc12)C(=O)c4cc(NC(Cc3ncc(cc3)Cl)=O)cnc4
OpenEye OEToolkits 2.0.4CC(C)(CO)n1cc(c2c1nc(nc2)N)C(=O)c3cc(cnc3)NC(=O)Cc4ccc(cn4)Cl
CACTVS 3.385CC(C)(CO)n1cc(C(=O)c2cncc(NC(=O)Cc3ccc(Cl)cn3)c2)c4cnc(N)nc14
FormulaC23 H22 Cl N7 O3
NameN-{5-[2-amino-7-(1-hydroxy-2-methylpropan-2-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]pyridin-3-yl}-2-(5-chloropyridin-2-yl)acetamide
ChEMBLCHEMBL4212531
DrugBankDB12269
ZINCZINC000203540977
PDB chain5jfx 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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PDB5jfx The Discovery of a Potent, Selective, and Peripherally Restricted Pan-Trk Inhibitor (PF-06273340) for the Treatment of Pain.
Resolution1.63 Å
Binding residue
(original residue number in PDB)		L516 V524 L564 L567 F589 Y591 M592 L641 L657 G667 D668 F669
Binding residue
(residue number reindexed from 1)		L28 V36 L76 L79 F101 Y103 M104 L143 L159 G169 D170 F171
Annotation score1
Binding affinityMOAD: ic50=6nM
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:5jfx, PDBe:5jfx, PDBj:5jfx
PDBsum5jfx
PubMed27766865
UniProtP04629|NTRK1_HUMAN High affinity nerve growth factor receptor (Gene Name=NTRK1)

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