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

NameMelanocortin receptor 4
SpeciesHomo sapiens (Human)
GeneMC4R
SynonymMC4-R
MC4 receptor
DiseaseObesity; Sexual dysfunction
Obesity; Diabetes
Obesity
Metabolic disorders
Sexual dysfunction
[ Show all ]
Length332
Amino acid sequenceMVNSTHRGMHTSLHLWNRSSYRLHSNASESLGKGYSDGGCYEQLFVSPEVFVTLGVISLLENILVIVAIAKNKNLHSPMYFFICSLAVADMLVSVSNGSETIVITLLNSTDTDAQSFTVNIDNVIDSVICSSLLASICSLLSIAVDRYFTIFYALQYHNIMTVKRVGIIISCIWAACTVSGILFIIYSDSSAVIICLITMFFTMLALMASLYVHMFLMARLHIKRIAVLPGTGAIRQGANMKGAITLTILIGVFVVCWAPFFLHLIFYISCPQNPYCVCFMSHFNLYLILIMCNSIIDPLIYALRSQELRKTFKEIICCYPLGGLCDLSSRY
UniProtP32245
Protein Data BankN/A
GPCR-HGmod modelP32245
3D structure modelThis predicted structure model is from GPCR-EXP P32245.
BioLiPN/A
Therapeutic Target DatabaseT72458
ChEMBLCHEMBL259
IUPHAR285
DrugBankN/A

Ligand

NameAc-Ser-Tyr-Ser-Nle4-Glu-His-DPhe7-Arg-Trp-Gly-Lys-Pro-Val-NH2
Molecular formulaC78H111N21O19
IUPAC name(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-5-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Molecular weight1646.87
Hydrogen bond acceptor22
Hydrogen bond donor22
XlogP-3.9
SynonymsAc-Ser(1)-Tyr(2)-Ser(3)-Nle(4)-Glu(5)-His(6)-D-Phe(7)-Arg(8)-Trp(9)-Gly(10)-Lys(11)-Pro(12)-Val(13)-NH(2)
Ac-Ser(1)-Tyr-Ser-Nle(4)-Glu-His(6)-D-Phe(7)-Arg(8)-Trp(9)-Gly-Lys-Pro-Val(13)-NH(2)
Inchi KeyUAHFGYDRQSXQEB-LEBBXHLNSA-N
Inchi IDInChI=1S/C78H111N21O19/c1-5-6-19-52(91-75(116)61(41-101)97-72(113)57(34-46-24-26-49(103)27-25-46)94-74(115)60(40-100)88-44(4)102)68(109)92-54(28-29-64(105)106)70(111)96-59(36-48-38-83-42-87-48)73(114)93-56(33-45-16-8-7-9-17-45)71(112)90-53(22-14-31-84-78(81)82)69(110)95-58(35-47-37-85-51-20-11-10-18-50(47)51)67(108)86-39-63(104)89-55(21-12-13-30-79)77(118)99-32-15-23-62(99)76(117)98-65(43(2)3)66(80)107/h7-11,16-18,20,24-27,37-38,42-43,52-62,65,85,100-101,103H,5-6,12-15,19,21-23,28-36,39-41,79H2,1-4H3,(H2,80,107)(H,83,87)(H,86,108)(H,88,102)(H,89,104)(H,90,112)(H,91,116)(H,92,109)(H,93,114)(H,94,115)(H,95,110)(H,96,111)(H,97,113)(H,98,117)(H,105,106)(H4,81,82,84)/t52-,53-,54-,55-,56+,57-,58-,59-,60-,61-,62-,65-/m0/s1
PubChem CID44285019
ChEMBLCHEMBL441738
IUPHAR1324
BindingDB50017181, 82411
DrugBankDB04931

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
Activation100.0 %PMID12904077ChEMBL
Activity14.0 %PMID16451057ChEMBL
Activity65.0 %PMID16451057ChEMBL
Activity69.0 %PMID16451057ChEMBL
Activity77.0 %PMID16451057ChEMBL
Activity83.0 %PMID16451057ChEMBL
Activity87.0 %PMID16451057ChEMBL
Activity89.0 %PMID16451057ChEMBL
Activity96.0 %PMID16451057ChEMBL
Activity100.0 %PMID11150170ChEMBL
Activity104.0 %PMID16451057ChEMBL
Activity128.0 %PMID16451057ChEMBL
EC500.017 nMPMID13678399, PMID7658432BindingDB
EC500.017 nMPMID13678399, PMID7658432ChEMBL
EC500.02 nMPMID12904077BindingDB,ChEMBL
EC500.14 nMPMID22335602ChEMBL
EC500.14 nMPMID22335602BindingDB
EC500.2 nMPMID15771429, PMID11150170ChEMBL
EC500.2 nMPMID15771429, PMID11150170BindingDB
EC500.51 nMPMID12873485BindingDB
EC500.51 nMPMID12873485, PMID16451057ChEMBL
EC500.72 nMPMID9171884, PMID9216831ChEMBL
EC500.72 nMPMID9171884, PMID9216831BindingDB
EC501.0 nMPMID12161144, PMID12467633, PMID16451057BindingDB,ChEMBL
EC501.1 nMPMID16451057ChEMBL
EC501.2 nMPMID16451057ChEMBL
EC501.4 nMPMID16451057ChEMBL
EC501.5 nMPMID16451057ChEMBL
EC502.0 nMPMID16451057ChEMBL
EC505.1 nMPMID16451057ChEMBL
EC509.0 nMPMID16451057ChEMBL
IC500.15 nMPMID26988801, PMID27876250ChEMBL
IC500.2 nMPMID23582449ChEMBL
IC500.4 nMPMID15771429BindingDB
IC500.4 nMPMID15771429, PMID12904077ChEMBL
IC500.4 nMPMID12904077BindingDB
IC500.48 nMPMID23466604ChEMBL
IC500.52 nMPMID18983139ChEMBL
IC501.16 nMPMID9171884, PMID9216831ChEMBL
IC501.2 nMPMID9171884, PMID9216831BindingDB
IC501.5 nMPMID26988801, PMID27876250BindingDB
IC503.3 nMPMID11150170BindingDB,ChEMBL
IC503.6 nMPMID7658432BindingDB,ChEMBL
IC5014.0 nMPMID24517312BindingDB,ChEMBL
Ki0.3 nMPMID22335602BindingDB
Ki0.3 nMPMID22335602ChEMBL
Ki0.44 nMPMID23466604ChEMBL
Ki0.47 nMPMID18983139ChEMBL
Ki0.56 nMPMID16451057ChEMBL
Ki0.57 nMPMID16451057ChEMBL
Ki0.63 nMPMID16451057ChEMBL
Ki0.82 nMPMID16451057ChEMBL
Ki0.95 nMPMID12873485ChEMBL
Ki0.95 nMPMID12873485BindingDB
Ki0.97 nMPMID16451057ChEMBL
Ki1.2 nMPMID16451057ChEMBL
Ki1.3 nMPMID16451057ChEMBL
Ki1.58489 - 3.16228 nMPMID10493100, PMID11101306, PMID6777774IUPHAR
Ki3.98 nMPMID15743921BindingDB
Ki9.0 nMPMID16451057ChEMBL
Ki19.0 nMPMID22011200ChEMBL
Maximal effect100.0 %PMID15771429ChEMBL

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