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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

Name[Aib2]PACAP27
Molecular formulaC143H226N40O38S
IUPAC name(3S)-4-[[(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-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-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-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-2-methylpropanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid
Molecular weight3145.68
Hydrogen bond acceptor46
Hydrogen bond donor45
XlogP-9.9
SynonymsBDBM50250084
Inchi KeyKAFUKYVYCJDKQM-DCDKHXQRSA-N
Inchi IDInChI=1S/C143H226N40O38S/c1-18-76(10)113(179-108(191)68-157-120(201)103(65-109(192)193)178-140(221)143(15,16)183-119(200)89(147)64-85-67-154-71-158-85)138(219)174-102(60-81-30-20-19-21-31-81)133(214)182-114(80(14)186)139(220)175-104(66-110(194)195)132(213)177-106(70-185)135(216)173-101(63-84-41-47-88(189)48-42-84)131(212)176-105(69-184)134(215)165-94(36-29-56-156-142(152)153)126(207)171-99(61-82-37-43-86(187)44-38-82)129(210)164-93(35-28-55-155-141(150)151)124(205)162-90(32-22-25-52-144)122(203)166-95(49-50-107(148)190)127(208)167-96(51-57-222-17)121(202)160-79(13)118(199)180-111(74(6)7)136(217)168-92(34-24-27-54-146)123(204)163-91(33-23-26-53-145)125(206)172-100(62-83-39-45-87(188)46-40-83)130(211)170-98(59-73(4)5)128(209)161-77(11)116(197)159-78(12)117(198)181-112(75(8)9)137(218)169-97(115(149)196)58-72(2)3/h19-21,30-31,37-48,67,71-80,89-106,111-114,184-189H,18,22-29,32-36,49-66,68-70,144-147H2,1-17H3,(H2,148,190)(H2,149,196)(H,154,158)(H,157,201)(H,159,197)(H,160,202)(H,161,209)(H,162,205)(H,163,204)(H,164,210)(H,165,215)(H,166,203)(H,167,208)(H,168,217)(H,169,218)(H,170,211)(H,171,207)(H,172,206)(H,173,216)(H,174,219)(H,175,220)(H,176,212)(H,177,213)(H,178,221)(H,179,191)(H,180,199)(H,181,198)(H,182,214)(H,183,200)(H,192,193)(H,194,195)(H4,150,151,155)(H4,152,153,156)/t76-,77-,78-,79-,80+,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,111-,112-,113-,114-/m0/s1
PubChem CID91935868
ChEMBLCHEMBL500227
IUPHARN/A
BindingDB50250084
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
EC5010.1 nMPMID19413310BindingDB,ChEMBL
Emax103.8 %PMID19413310ChEMBL
IC509.5 nMPMID19413310BindingDB,ChEMBL

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