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Receptor Information

>6dkb Chain A (length=272) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

CVHHIKRRDIVLKWELGEGAFGKVFLAECHNLLPEQDKMLVAVKALKEAS
ESARQDFQREAELLTMLQHQHIVRFFGVCTEGRPLLMVFEYMRHGDLNRF
LRSHGPGPLGLGQLLAVASQVAAGMVYLAGLHFVHRDLATRNCLVGQGLV
VKIGDFGSTDYYRMLPIRWMPPESILYRKFTTESDVWSFGVVLWEIFTYG
KQPWYQLSNTEAIDCITQGRELERPRACPPEVYAIMRGCWQREPQQRHSI
KDVHARLQALAQAPPVYLDVLG

Ligand ID

FKY

InChI

InChI=1S/C24H23F4N5O4/c1-32-12-19(31-13-32)15-9-17(22(29)35)23(30-10-15)36-20-6-7-33(11-18(20)25)21(34)8-14-2-4-16(5-3-14)37-24(26,27)28/h2-5,9-10,12-13,18,20H,6-8,11H2,1H3,(H2,29,35)/t18-,20+/m1/s1

InChIKey

XJIIVPVOGYFVME-QUCCMNQESA-N

SMILES

Software	SMILES
CACTVS 3.385	Cn1cnc(c1)c2cnc(O[CH]3CCN(C[CH]3F)C(=O)Cc4ccc(OC(F)(F)F)cc4)c(c2)C(N)=O
OpenEye OEToolkits 2.0.6	Cn1cc(nc1)c2cc(c(nc2)O[C@H]3CCN(C[C@H]3F)C(=O)Cc4ccc(cc4)OC(F)(F)F)C(=O)N
ACDLabs 12.01	c1n(C)cnc1c2cc(c(nc2)OC4C(CN(C(=O)Cc3ccc(OC(F)(F)F)cc3)CC4)F)C(=O)N
OpenEye OEToolkits 2.0.6	Cn1cc(nc1)c2cc(c(nc2)OC3CCN(CC3F)C(=O)Cc4ccc(cc4)OC(F)(F)F)C(=O)N
CACTVS 3.385	Cn1cnc(c1)c2cnc(O[C@H]3CCN(C[C@H]3F)C(=O)Cc4ccc(OC(F)(F)F)cc4)c(c2)C(N)=O

Formula

C24 H23 F4 N5 O4

Name

2-{[(3R,4S)-3-fluoro-1-{[4-(trifluoromethoxy)phenyl]acetyl}piperidin-4-yl]oxy}-5-(1-methyl-1H-imidazol-4-yl)pyridine-3-carboxamide

PDB chain

6dkb 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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Structure summary

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PDB	6dkb Discovery of Potent, Selective, and Peripherally Restricted Pan-Trk Kinase Inhibitors for the Treatment of Pain.
Resolution	2.68 Å
Binding residue (original residue number in PDB)	L516 A542 L564 V573 F589 E590 Y591 M592 G595 H648 L657 I666 G667 D668 F669
Binding residue (residue number reindexed from 1)	L16 A42 L64 V73 F89 E90 Y91 M92 G95 H135 L144 I153 G154 D155 F156
Annotation score	1
Binding affinity	PDBbind-CN: -logKd/Ki=9.15,Kd=0.7nM BindingDB: Kd=0.700000nM,IC50=1900nM

Catalytic site (original residue number in PDB)	D650 R654 N655 D668
Catalytic site (residue number reindexed from 1)	D137 R141 N142 D155
Enzyme Commision number	2.7.10.1: receptor protein-tyrosine kinase.

	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

PDB	RCSB:6dkb, PDBe:6dkb, PDBj:6dkb
PDBsum	6dkb
PubMed	29944371
UniProt	P04629\|NTRK1_HUMAN High affinity nerve growth factor receptor (Gene Name=NTRK1)

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Structure of PDB 6dkb Chain A Binding Site BS01