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

You can:

GPCR

NameType-1 angiotensin II receptor
SpeciesBos taurus (Bovine)
GeneAGTR1
SynonymAngiotensin II type-1 receptor
AT1
DiseaseN/A for non-human GPCRs
Length359
Amino acid sequenceMILNSSTEDGIKRIQDDCPKAGRHNYIFIMIPTLYSIIFVVGIFGNSLVVIVIYFYMKLKTVASVFLLNLALADLCFLLTLPLWAVYTAMEYRWPFGNYLCKIASASVSFNLYASVFLLTCLSIDRYLAIVHPMKSRLRRTMLVAKVTCIIIWLLAGLASLPTIIHRNVFFIENTNITVCAFHYESQNSTLPVGLGLTKNILGFLFPFLIILTSYTLIWKTLKKAYEIQKNKPRKDDIFKIILAIVLFFFFSWVPHQIFTFMDVLIQLGLIRDCKIEDIVDTAMPITICLAYFNNCLNPLFYGFLGKKFKKYFLQLLKYIPPKAKSHSNLSTKMSTLSYRPSENGNSSTKKPAPCIEVE
UniProtP25104
Protein Data BankN/A
GPCR-HGmod modelN/A
3D structure modelNo available structures or models
BioLiPN/A
Therapeutic Target DatabaseN/A
ChEMBLCHEMBL3374
IUPHARN/A
DrugBankN/A

Ligand

NameCHEMBL406888
Molecular formulaC66H101N13O13
IUPAC name(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hexadecanoyloxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
Molecular weight1284.61
Hydrogen bond acceptor15
Hydrogen bond donor12
XlogP8.2
SynonymsAc-O-Palmitoyl-L-Ser-L-Arg-L-Val-L-Tyr-L-Val-L-His-L-Pro-L-Phe-OH
BDBM50422224
Inchi KeyGAFOXACHWRJHSW-NGDPIIIVSA-N
Inchi IDInChI=1S/C66H101N13O13/c1-7-8-9-10-11-12-13-14-15-16-17-18-22-29-55(82)92-40-53(72-44(6)80)60(85)73-49(27-23-34-70-66(67)68)58(83)77-56(42(2)3)62(87)74-50(36-46-30-32-48(81)33-31-46)59(84)78-57(43(4)5)63(88)75-51(38-47-39-69-41-71-47)64(89)79-35-24-28-54(79)61(86)76-52(65(90)91)37-45-25-20-19-21-26-45/h19-21,25-26,30-33,39,41-43,49-54,56-57,81H,7-18,22-24,27-29,34-38,40H2,1-6H3,(H,69,71)(H,72,80)(H,73,85)(H,74,87)(H,75,88)(H,76,86)(H,77,83)(H,78,84)(H,90,91)(H4,67,68,70)/t49-,50-,51-,52-,53-,54-,56-,57-/m0/s1
PubChem CID10606411
ChEMBLCHEMBL406888
IUPHARN/A
BindingDB50422224
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has more than 5 hydrogen bond donor.
This ligand has more than 10 hydrogen bond acceptor.
This ligand is heavier than 500 daltons.
This ligand has a partition coefficient log P greater than 5.

Experimental Data

ParameterValueReferenceDatabase source
Kd489.78 nMPMID9379447ChEMBL
Kd490.0 nMPMID9379447BindingDB
RA1.17 -PMID9379447ChEMBL

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