Structure of PDB 6e59 Chain A Binding Site BS01

Receptor Information
>6e59 Chain A (length=479) Species: 9606,272844 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PAWQIVLWAAAYTVIVVTSVVGNVVVMWIILAHKRMRTVTNYFLVNLAFA
EASMAAFNTVVNFTYAVHNEWYYGLFYCKFHNFFPIAAVFASIYSMTAVA
FDRYMAIIHPLQPRLSATATKVVICVIWVLALLLAFPQGYYSTTETMPSR
VVCMIEWPEHPNKIYEKVYHICVTVLIYFLPLLVIGYAYTVVGITLWASE
GIDCSFWNESYLTGSRDERKKSLLSKFGMDEGVTFMFIGRFDRGQKGVDV
LLKAIEILSSKKEFQEMRFIIIGKGDPELEGWARSLEEKHGNVKVITEML
SREFVRELYGSVDFVIIPSYFEPFGLVALEAMCLGAIPIASAVGGLRDII
TNETGILVKAGDPGELANAILKALELSRSDLSKFRENCKKRAMSFSEQVS
AKRKVVKMMIVVVCTFAICWLPFHIFFLLPYINPDLYLKKFIQQVYLAIM
WLAMSSTMYNPIIYCCLNDRFRLGFKHAF
Ligand information
Ligand IDL76
InChIInChI=1S/C26H28F7N5O2/c1-15(17-10-18(25(28,29)30)12-19(11-17)26(31,32)33)40-24-23(16-4-6-20(27)7-5-16)38(8-9-39-24)14-22-21(13-37(2)3)34-36-35-22/h4-7,10-12,15,23-24H,8-9,13-14H2,1-3H3,(H,34,35,36)/t15-,23+,24-/m1/s1
InChIKeyUSRYEHHMJIRICK-ZNZBMKLDSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[C@@H](O[C@H]1OCCN(Cc2nn[nH]c2CN(C)C)[C@H]1c3ccc(F)cc3)c4cc(cc(c4)C(F)(F)F)C(F)(F)F
OpenEye OEToolkits 2.0.6CC(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)OC2C(N(CCO2)Cc3c([nH]nn3)CN(C)C)c4ccc(cc4)F
CACTVS 3.385C[CH](O[CH]1OCCN(Cc2nn[nH]c2CN(C)C)[CH]1c3ccc(F)cc3)c4cc(cc(c4)C(F)(F)F)C(F)(F)F
OpenEye OEToolkits 2.0.6C[C@H](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)O[C@@H]2[C@@H](N(CCO2)Cc3c([nH]nn3)CN(C)C)c4ccc(cc4)F
ACDLabs 12.01Fc1ccc(cc1)C2N(CCOC2OC(C)c3cc(cc(c3)C(F)(F)F)C(F)(F)F)Cc4c(CN(C)C)nnn4
FormulaC26 H28 F7 N5 O2
Name1-(4-{[(2R,3S)-2-{(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy}-3-(4-fluorophenyl)morpholin-4-yl]methyl}-1H-1,2,3-triazol-5-yl)-N,N-dimethylmethanamine
ChEMBLCHEMBL4303434
DrugBank
ZINCZINC000027440858
PDB chain6e59 Chain A Residue 2001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB6e59 Crystal structure of the human NK1tachykinin receptor.
Resolution3.4 Å
Binding residue
(original residue number in PDB)		N109 P112 I113 V116 Q165 E193 H197 I204 F264 F268
Binding residue
(residue number reindexed from 1)		N82 P85 I86 V89 Q138 E166 H170 I177 F423 F427
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.67,Kd=2.15nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004930 G protein-coupled receptor activity
GO:0004995 tachykinin receptor activity
Biological Process
GO:0007186 G protein-coupled receptor signaling pathway
Cellular Component
GO:0005886 plasma membrane
GO:0016020 membrane

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:6e59, PDBe:6e59, PDBj:6e59
PDBsum6e59
PubMed30538204
UniProtP25103|NK1R_HUMAN Substance-P receptor (Gene Name=TACR1);
Q9V2J8

[Back to BioLiP]