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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 44566162
Molecular formulaC203H331N63O54S
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-[[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-carboxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-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 weight4550.33
Hydrogen bond acceptor68
Hydrogen bond donor73
XlogP-17.0
SynonymsN/A
Inchi KeySCEWHRLRPQTWSG-YRRXLLIZSA-N
Inchi IDInChI=1S/C203H331N63O54S/c1-18-108(12)162(262-156(280)98-230-170(291)147(94-157(281)282)255-193(314)149(99-267)259-168(289)124(211)92-118-96-224-102-231-118)198(319)257-145(91-117-56-66-123(275)67-57-117)191(312)266-163(112(16)270)199(320)258-148(95-158(283)284)190(311)261-151(101-269)194(315)253-144(90-116-54-64-122(274)65-55-116)188(309)260-150(100-268)192(313)243-134(46-35-82-227-202(220)221)180(301)251-142(88-114-50-60-120(272)61-51-114)186(307)242-132(44-33-80-225-200(216)217)176(297)237-127(39-21-28-75-206)173(294)245-137(69-71-153(213)277)182(303)246-138(72-84-321-17)171(292)233-111(15)167(288)263-159(105(6)7)195(316)247-130(42-24-31-78-209)175(296)238-129(41-23-30-77-208)177(298)252-143(89-115-52-62-121(273)63-53-115)187(308)249-140(86-104(4)5)184(305)234-109(13)165(286)232-110(14)166(287)264-160(106(8)9)197(318)256-139(85-103(2)3)169(290)229-97-155(279)235-126(38-20-27-74-205)172(293)239-133(45-34-81-226-201(218)219)179(300)250-141(87-113-48-58-119(271)59-49-113)185(306)241-128(40-22-29-76-207)174(295)244-136(68-70-152(212)276)181(302)240-135(47-36-83-228-203(222)223)183(304)265-161(107(10)11)196(317)248-131(43-25-32-79-210)178(299)254-146(93-154(214)278)189(310)236-125(164(215)285)37-19-26-73-204/h48-67,96,102-112,124-151,159-163,267-275H,18-47,68-95,97-101,204-211H2,1-17H3,(H2,212,276)(H2,213,277)(H2,214,278)(H2,215,285)(H,224,231)(H,229,290)(H,230,291)(H,232,286)(H,233,292)(H,234,305)(H,235,279)(H,236,310)(H,237,297)(H,238,296)(H,239,293)(H,240,302)(H,241,306)(H,242,307)(H,243,313)(H,244,295)(H,245,294)(H,246,303)(H,247,316)(H,248,317)(H,249,308)(H,250,300)(H,251,301)(H,252,298)(H,253,315)(H,254,299)(H,255,314)(H,256,318)(H,257,319)(H,258,320)(H,259,289)(H,260,309)(H,261,311)(H,262,280)(H,263,288)(H,264,287)(H,265,304)(H,266,312)(H,281,282)(H,283,284)(H4,216,217,225)(H4,218,219,226)(H4,220,221,227)(H4,222,223,228)/t108-,109-,110-,111-,112+,124-,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 CID44566162
ChEMBLCHEMBL526360
IUPHARN/A
BindingDB50250073
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
EC502.7 nMPMID19413310BindingDB,ChEMBL
Emax99.4 %PMID19413310ChEMBL
IC506.7 nMPMID19413310BindingDB,ChEMBL

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