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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

NameCID 44566181
Molecular formulaC143H224N40O39S
IUPAC name(3S)-4-[[2-[[(2S,3S)-1-[3-[[(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]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid
Molecular weight3159.67
Hydrogen bond acceptor47
Hydrogen bond donor47
XlogP-10.6
SynonymsN/A
Inchi KeyOKNLYYKZGQNLMI-BODDWUHHSA-N
Inchi IDInChI=1S/C143H224N40O39S/c1-16-75(10)114(179-109(192)65-157-121(202)102(62-110(193)194)174-135(216)104(67-184)176-120(201)89(147)61-85-64-154-70-158-85)141(222)183-66-84-28-18-17-27-83(84)60-107(183)137(218)182-115(79(14)187)140(221)175-103(63-111(195)196)133(214)178-106(69-186)136(217)173-101(59-82-38-44-88(190)45-39-82)132(213)177-105(68-185)134(215)165-94(33-26-53-156-143(152)153)127(208)171-99(57-80-34-40-86(188)41-35-80)130(211)164-93(32-25-52-155-142(150)151)125(206)162-90(29-19-22-49-144)123(204)166-95(46-47-108(148)191)128(209)167-96(48-54-223-15)122(203)160-78(13)119(200)180-112(73(6)7)138(219)168-92(31-21-24-51-146)124(205)163-91(30-20-23-50-145)126(207)172-100(58-81-36-42-87(189)43-37-81)131(212)170-98(56-72(4)5)129(210)161-76(11)117(198)159-77(12)118(199)181-113(74(8)9)139(220)169-97(116(149)197)55-71(2)3/h17-18,27-28,34-45,64,70-79,89-107,112-115,184-190H,16,19-26,29-33,46-63,65-69,144-147H2,1-15H3,(H2,148,191)(H2,149,197)(H,154,158)(H,157,202)(H,159,198)(H,160,203)(H,161,210)(H,162,206)(H,163,205)(H,164,211)(H,165,215)(H,166,204)(H,167,209)(H,168,219)(H,169,220)(H,170,212)(H,171,208)(H,172,207)(H,173,217)(H,174,216)(H,175,221)(H,176,201)(H,177,213)(H,178,214)(H,179,192)(H,180,200)(H,181,199)(H,182,218)(H,193,194)(H,195,196)(H4,150,151,155)(H4,152,153,156)/t75-,76-,77-,78-,79+,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107?,112-,113-,114-,115-/m0/s1
PubChem CID44566181
ChEMBLCHEMBL525566
IUPHARN/A
BindingDB50250091
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
EC50564.0 nMPMID19413310BindingDB,ChEMBL
Emax65.9 %PMID19413310ChEMBL
IC502170.0 nMPMID19413310BindingDB,ChEMBL

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