Zhang Lab

National University of Singapore

Home Research COVID-19 Services Publications People Teaching Job Opening News Forum Lab Only

Online Services

●I-TASSER ●I-TASSER-MTD ●C-I-TASSER ●CR-I-TASSER ●QUARK ●C-QUARK ●LOMETS ●MUSTER ●CEthreader ●SEGMER ●DeepFold ●DeepFoldRNA ●FoldDesign ●COFACTOR ●COACH ●MetaGO ●TripletGO ●IonCom ●FG-MD ●ModRefiner ●REMO ●DEMO ●DEMO-EM ●SPRING ●COTH ●Threpp ●PEPPI ●BSpred ●ANGLOR ●EDock ●BSP-SLIM ●SAXSTER ●FUpred ●ThreaDom ●ThreaDomEx ●EvoDesign ●BindProf ●BindProfX ●SSIPe ●GPCR-I-TASSER ●MAGELLAN ●ResQ ●STRUM ●DAMpred

●TM-score ●TM-align ●US-align ●MM-align ●RNA-align ●NW-align ●LS-align ●EDTSurf ●MVP ●MVP-Fit ●SPICKER ●HAAD ●PSSpred ●3DRobot ●MR-REX ●I-TASSER-MR ●SVMSEQ ●NeBcon ●ResPRE ●TripletRes ●DeepPotential ●WDL-RF ●ATPbind ●DockRMSD ●DeepMSA ●FASPR ●EM-Refiner ●GPU-I-TASSER

●BioLiP ●E. coli ●GLASS ●GPCR-HGmod ●GPCR-RD ●GPCR-EXP ●Tara-3D ●TM-fold ●DECOYS ●POTENTIAL ●RW/RWplus ●EvoEF ●HPSF ●THE-DB ●ADDRESS ●Alpaca-Antibody ●CASP7 ●CASP8 ●CASP9 ●CASP10 ●CASP11 ●CASP12 ●CASP13 ●CASP14

GLASS

You can:

Go to the GPCR, ligand, or experimental data tables.
Go to the experimental data table for text mining information in PubMed ID column.
Go to the GPCR page and check other ligands which interact with it.
Go to the ligand page and check other GPCRs which it interacts with.
Go back to previous page.

GPCR

Name	Substance-K receptor
Species	Rattus norvegicus (Rat)
Gene	Tacr2
Synonym	TAC2R Substance K receptor SP-E receptor SKR NKNAR NK2 receptor NK-2R NK-2 receptor Neurokinin B receptor Neurokinin A receptor Tachykinin receptor 2 [ Show all ]
Disease	N/A for non-human GPCRs
Length	390
Amino acid sequence	MGTRAIVSDANILSGLESNATGVTAFSMPGWQLALWATAYLALVLVAVTGNATVIWIILAHERMRTVTNYFIINLALADLCMAAFNATFNFIYASHNIWYFGRAFCYFQNLFPITAMFVSIYSMTAIAADRYMAIVHPFQPRLSAPSTKAIIAGIWLVALALASPQCFYSTITVDEGATKCVVAWPNDNGGKMLLLYHLVVFVLIYFLPLLVMFGAYSVIGLTLWKRAVPRHQAHGANLRHLQAKKKFVKAMVLVVLTFAICWLPYHLYFILGTFQEDIYYHKFIQQVYLALFWLAMSSTMYNPIIYCCLNHRFRSGFRLAFRCCPWVTPTEEDRLELTHTPSLSRRVNRCHTKETLFMTGDMTHSEATNGQVGSPQDGEPAGPICKAQA
UniProt	P16610
Protein Data Bank	N/A
GPCR-HGmod model	N/A
3D structure model	No available structures or models
BioLiP	N/A
Therapeutic Target Database	N/A
ChEMBL	CHEMBL4554
IUPHAR	361
DrugBank	N/A

Ligand

Name	CHEMBL438716
Molecular formula	C48H60N12O11
IUPAC name	(2S)-2-[[(2R)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
Molecular weight	981.081
Hydrogen bond acceptor	13
Hydrogen bond donor	14
XlogP	-1.4
Synonyms	BDBM50407439
Inchi Key	FKGMYQLIIAUAEG-IWYPZQBHSA-N
Inchi ID	InChI=1S/C48H60N12O11/c1-25(2)41(46(69)55-24-39(62)56-37(19-27-22-53-33-10-5-3-8-30(27)33)44(67)57-35(47(70)71)12-7-17-52-48(50)51)60-45(68)38(20-28-23-54-34-11-6-4-9-31(28)34)59-43(66)36(18-26-13-15-29(61)16-14-26)58-42(65)32(49)21-40(63)64/h3-6,8-11,13-16,22-23,25,32,35-38,41,53-54,61H,7,12,17-21,24,49H2,1-2H3,(H,55,69)(H,56,62)(H,57,67)(H,58,65)(H,59,66)(H,60,68)(H,63,64)(H,70,71)(H4,50,51,52)/t32-,35-,36-,37+,38+,41-/m0/s1
PubChem CID	44324633
ChEMBL	CHEMBL438716
IUPHAR	N/A
BindingDB	50407439
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand has more than 5 hydrogen bond donor. This ligand has more than 10 hydrogen bond acceptor. This ligand is heavier than 500 daltons.

Experimental Data

Parameter	Value	Reference	Database source
Kd	18620.9 nM	PMID7629809	BindingDB,ChEMBL

zhanglabzhanggroup.org | +65-6601-1241 | Computing 1, 13 Computing Drive, Singapore 117417