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

NameSecretin receptor
SpeciesHomo sapiens (Human)
GeneSCTR
SynonymSCT-R
secretin receptor
DiseaseN/A
Length440
Amino acid sequenceMRPHLSPPLQQLLLPVLLACAAHSTGALPRLCDVLQVLWEEQDQCLQELSREQTGDLGTEQPVPGCEGMWDNISCWPSSVPGRMVEVECPRFLRMLTSRNGSLFRNCTQDGWSETFPRPNLACGVNVNDSSNEKRHSYLLKLKVMYTVGYSSSLVMLLVALGILCAFRRLHCTRNYIHMHLFVSFILRALSNFIKDAVLFSSDDVTYCDAHRAGCKLVMVLFQYCIMANYSWLLVEGLYLHTLLAISFFSERKYLQGFVAFGWGSPAIFVALWAIARHFLEDVGCWDINANASIWWIIRGPVILSILINFILFINILRILMRKLRTQETRGNEVSHYKRLARSTLLLIPLFGIHYIVFAFSPEDAMEIQLFFELALGSFQGLVVAVLYCFLNGEVQLEVQKKWQQWHLREFPLHPVASFSNSTKASHLEQSQGTCRTSII
UniProtP47872
Protein Data BankN/A
GPCR-HGmod modelP47872
3D structure modelThis predicted structure model is from GPCR-EXP P47872.
BioLiPN/A
Therapeutic Target DatabaseN/A
ChEMBLCHEMBL1925
IUPHAR252
DrugBankN/A

Ligand

NameSecretin (rat)
Molecular formulaC129H216N42O42
IUPAC name(4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[2-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoic acid
Molecular weight3027.4
Hydrogen bond acceptor47
Hydrogen bond donor50
XlogP-14.4
SynonymsSecretin(rat)(9ci)
AKOS024456856
121028-49-7
Inchi KeyLKHWQEXKRMDFFJ-NEMWHCQRSA-N
Inchi IDInChI=1S/C129H216N42O42/c1-58(2)40-78(119(206)170-99(64(13)14)102(134)189)149-94(181)51-145-105(192)74(29-33-91(131)178)153-113(200)81(43-61(7)8)161-116(203)82(44-62(9)10)159-108(195)72(27-22-38-143-128(137)138)151-110(197)75(30-34-92(132)179)154-114(201)79(41-59(3)4)157-107(194)71(26-21-37-142-127(135)136)150-103(190)65(15)148-121(208)87(53-172)166-118(205)86(49-98(187)188)163-111(198)76(31-35-93(133)180)155-115(202)80(42-60(5)6)158-109(196)73(28-23-39-144-129(139)140)152-122(209)89(55-174)167-117(204)83(45-63(11)12)160-112(199)77(32-36-96(183)184)156-123(210)90(56-175)168-126(213)101(67(17)177)171-120(207)84(46-68-24-19-18-20-25-68)164-125(212)100(66(16)176)169-95(182)52-146-106(193)85(48-97(185)186)162-124(211)88(54-173)165-104(191)70(130)47-69-50-141-57-147-69/h18-20,24-25,50,57-67,70-90,99-101,172-177H,21-23,26-49,51-56,130H2,1-17H3,(H2,131,178)(H2,132,179)(H2,133,180)(H2,134,189)(H,141,147)(H,145,192)(H,146,193)(H,148,208)(H,149,181)(H,150,190)(H,151,197)(H,152,209)(H,153,200)(H,154,201)(H,155,202)(H,156,210)(H,157,194)(H,158,196)(H,159,195)(H,160,199)(H,161,203)(H,162,211)(H,163,198)(H,164,212)(H,165,191)(H,166,205)(H,167,204)(H,168,213)(H,169,182)(H,170,206)(H,171,207)(H,183,184)(H,185,186)(H,187,188)(H4,135,136,142)(H4,137,138,143)(H4,139,140,144)/t65-,66+,67+,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,99-,100-,101-/m0/s1
PubChem CID90488725
ChEMBLN/A
IUPHARN/A
BindingDB50327887
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
EC500.08 nMPMID20813522BindingDB
Ki3.5 nMPMID20813522BindingDB

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