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 ●DMFold ●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

NamePituitary adenylate cyclase-activating polypeptide type I receptor
SpeciesHomo sapiens (Human)
GeneADCYAP1R1
SynonymPACAPR1
pituitary adenylate cyclase activating polypeptide 1 receptor (1)
PACAP1-R
PACAP-R1
PACAP-R-1
[ Show all ]
DiseaseN/A
Length468
Amino acid sequenceMAGVVHVSLAALLLLPMAPAMHSDCIFKKEQAMCLEKIQRANELMGFNDSSPGCPGMWDNITCWKPAHVGEMVLVSCPELFRIFNPDQVWETETIGESDFGDSNSLDLSDMGVVSRNCTEDGWSEPFPHYFDACGFDEYESETGDQDYYYLSVKALYTVGYSTSLVTLTTAMVILCRFRKLHCTRNFIHMNLFVSFMLRAISVFIKDWILYAEQDSNHCFISTVECKAVMVFFHYCVVSNYFWLFIEGLYLFTLLVETFFPERRYFYWYTIIGWGTPTVCVTVWATLRLYFDDTGCWDMNDSTALWWVIKGPVVGSIMVNFVLFIGIIVILVQKLQSPDMGGNESSIYLRLARSTLLLIPLFGIHYTVFAFSPENVSKRERLVFELGLGSFQGFVVAVLYCFLNGEVQAEIKRKWRSWKVNRYFAVDFKHRHPSLASSGVNGGTQLSILSKSSSQIRMSGLPADNLAT
UniProtP41586
Protein Data Bank3n94
GPCR-HGmod modelP41586
3D structure modelThis structure is from PDB ID 3n94.
BioLiPBL0183307
Therapeutic Target DatabaseN/A
ChEMBLCHEMBL5399
IUPHAR370
DrugBankN/A

Ligand

NameCID 44139713
Molecular formulaC139H222N38O39S
IUPAC name(3S)-4-[[2-[[(2S,3S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid
Molecular weight3081.59
Hydrogen bond acceptor46
Hydrogen bond donor47
XlogP-10.1
SynonymsN/A
Inchi KeyFWKNVRFYOHWIFI-DFQLQEOZSA-N
Inchi IDInChI=1S/C139H222N38O39S/c1-17-73(10)110(174-105(186)65-152-117(196)99(63-106(187)188)168-132(211)101(66-178)171-113(192)74(11)143)136(215)169-98(59-79-29-19-18-20-30-79)130(209)177-111(78(15)181)137(216)170-100(64-107(189)190)129(208)173-103(68-180)133(212)167-97(62-82-40-46-85(184)47-41-82)128(207)172-102(67-179)131(210)159-90(35-28-55-151-139(148)149)123(202)165-95(60-80-36-42-83(182)43-37-80)126(205)158-89(34-27-54-150-138(146)147)121(200)156-86(31-21-24-51-140)119(198)160-91(48-49-104(144)185)124(203)161-92(50-56-217-16)118(197)154-77(14)116(195)175-108(71(6)7)134(213)162-88(33-23-26-53-142)120(199)157-87(32-22-25-52-141)122(201)166-96(61-81-38-44-84(183)45-39-81)127(206)164-94(58-70(4)5)125(204)155-75(12)114(193)153-76(13)115(194)176-109(72(8)9)135(214)163-93(112(145)191)57-69(2)3/h18-20,29-30,36-47,69-78,86-103,108-111,178-184H,17,21-28,31-35,48-68,140-143H2,1-16H3,(H2,144,185)(H2,145,191)(H,152,196)(H,153,193)(H,154,197)(H,155,204)(H,156,200)(H,157,199)(H,158,205)(H,159,210)(H,160,198)(H,161,203)(H,162,213)(H,163,214)(H,164,206)(H,165,202)(H,166,201)(H,167,212)(H,168,211)(H,169,215)(H,170,216)(H,171,192)(H,172,207)(H,173,208)(H,174,186)(H,175,195)(H,176,194)(H,177,209)(H,187,188)(H,189,190)(H4,146,147,150)(H4,148,149,151)/t73-,74-,75-,76-,77-,78+,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,108-,109-,110-,111-/m0/s1
PubChem CID44139713
ChEMBLCHEMBL525611
IUPHARN/A
BindingDB50250020
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.

Experimental Data

ParameterValueReferenceDatabase source
EC50174.0 nMPMID19413310BindingDB,ChEMBL
Emax70.0 %PMID19413310ChEMBL
IC50335.0 nMPMID19413310BindingDB,ChEMBL

zhanglabzhanggroup.org | (734) 647-1549 | 100 Washtenaw Avenue, Ann Arbor, MI 48109-2218