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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 44566174
Molecular formulaC204H333N63O52S
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-[[2-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-4-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]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-[[(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 weight4532.36
Hydrogen bond acceptor66
Hydrogen bond donor71
XlogP-15.4
SynonymsN/A
Inchi KeyLVYOIWNDYDNRGM-IBHKPIFSSA-N
Inchi IDInChI=1S/C204H333N63O52S/c1-20-110(12)162(262-156(279)101-231-170(290)148(97-157(280)281)261-199(319)204(17,18)267-168(288)125(212)95-120-99-225-104-232-120)197(317)257-146(90-115-42-22-21-23-43-115)191(311)266-163(114(16)270)198(318)258-149(98-158(282)283)190(310)260-151(103-269)193(313)254-145(94-119-61-69-124(274)70-62-119)188(308)259-150(102-268)192(312)244-135(53-40-85-228-202(221)222)180(300)252-143(92-117-57-65-122(272)66-58-117)186(306)243-133(51-38-83-226-200(217)218)176(296)238-128(46-26-33-78-207)173(293)246-138(72-74-153(214)276)182(302)247-139(75-87-320-19)171(291)234-113(15)167(287)263-159(107(6)7)194(314)248-131(49-29-36-81-210)175(295)239-130(48-28-35-80-209)177(297)253-144(93-118-59-67-123(273)68-60-118)187(307)250-141(89-106(4)5)184(304)235-111(13)165(285)233-112(14)166(286)264-160(108(8)9)196(316)256-140(88-105(2)3)169(289)230-100-155(278)236-127(45-25-32-77-206)172(292)240-134(52-39-84-227-201(219)220)179(299)251-142(91-116-55-63-121(271)64-56-116)185(305)242-129(47-27-34-79-208)174(294)245-137(71-73-152(213)275)181(301)241-136(54-41-86-229-203(223)224)183(303)265-161(109(10)11)195(315)249-132(50-30-37-82-211)178(298)255-147(96-154(215)277)189(309)237-126(164(216)284)44-24-31-76-205/h21-23,42-43,55-70,99,104-114,125-151,159-163,268-274H,20,24-41,44-54,71-98,100-103,205-212H2,1-19H3,(H2,213,275)(H2,214,276)(H2,215,277)(H2,216,284)(H,225,232)(H,230,289)(H,231,290)(H,233,285)(H,234,291)(H,235,304)(H,236,278)(H,237,309)(H,238,296)(H,239,295)(H,240,292)(H,241,301)(H,242,305)(H,243,306)(H,244,312)(H,245,294)(H,246,293)(H,247,302)(H,248,314)(H,249,315)(H,250,307)(H,251,299)(H,252,300)(H,253,297)(H,254,313)(H,255,298)(H,256,316)(H,257,317)(H,258,318)(H,259,308)(H,260,310)(H,261,319)(H,262,279)(H,263,287)(H,264,286)(H,265,303)(H,266,311)(H,267,288)(H,280,281)(H,282,283)(H4,217,218,226)(H4,219,220,227)(H4,221,222,228)(H4,223,224,229)/t110-,111-,112-,113-,114+,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,159-,160-,161-,162-,163-/m0/s1
PubChem CID44566174
ChEMBLCHEMBL506517
IUPHARN/A
BindingDB50250085
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
EC504.3 nMPMID19413310BindingDB,ChEMBL
Emax94.8 %PMID19413310ChEMBL
IC507.2 nMPMID19413310BindingDB,ChEMBL

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