Home Research COVID-19 Services Publications People Teaching Job Opening News Forum Lab Only
Online Services

I-TASSER QUARK LOMETS COACH COFACTOR MetaGO MUSTER CEthreader SEGMER FG-MD ModRefiner REMO DEMO SPRING COTH BSpred ANGLOR EDock BSP-SLIM SAXSTER FUpred ThreaDom ThreaDomEx EvoDesign GPCR-I-TASSER MAGELLAN BindProf BindProfX SSIPe ResQ IonCom STRUM DAMpred

TM-score TM-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 WDL-RF ATPbind DockRMSD DeepMSA FASPR EM-Refiner

BioLiP E. coli GLASS GPCR-HGmod GPCR-RD GPCR-EXP Tara-3D TM-fold DECOYS POTENTIAL RW/RWplus EvoEF HPSF THE-DB CASP7 CASP8 CASP9 CASP10 CASP11 CASP12 CASP13 CASP14

You can:

GPCR

NameKappa-type opioid receptor
SpeciesHomo sapiens (Human)
GeneOPRK1
SynonymKappa receptor
KOR-1
K-OR-1
OP2
KOPr
[ Show all ]
DiseaseUnspecified
Substance dependence
Pain
Opiate dependence
Obesity
[ Show all ]
Length380
Amino acid sequenceMDSPIQIFRGEPGPTCAPSACLPPNSSAWFPGWAEPDSNGSAGSEDAQLEPAHISPAIPVIITAVYSVVFVVGLVGNSLVMFVIIRYTKMKTATNIYIFNLALADALVTTTMPFQSTVYLMNSWPFGDVLCKIVISIDYYNMFTSIFTLTMMSVDRYIAVCHPVKALDFRTPLKAKIINICIWLLSSSVGISAIVLGGTKVREDVDVIECSLQFPDDDYSWWDLFMKICVFIFAFVIPVLIIIVCYTLMILRLKSVRLLSGSREKDRNLRRITRLVLVVVAVFVVCWTPIHIFILVEALGSTSHSTAALSSYYFCIALGYTNSSLNPILYAFLDENFKRCFRDFCFPLKMRMERQSTSRVRNTVQDPAYLRDIDGMNKPV
UniProtP41145
Protein Data Bank6b73, 4djh
GPCR-HGmod modelP41145
3D structure modelThis structure is from PDB ID 6b73.
BioLiPBL0402243,BL0402245, BL0402244,BL0402246, BL0224693,BL0224694
Therapeutic Target DatabaseT60693
ChEMBLCHEMBL237
IUPHAR318
DrugBankBE0000632

Ligand

NameCHEMBL407084
Molecular formulaC60H98N22O12
IUPAC name(2S)-1-[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]pyrrolidine-2-carboxamide
Molecular weight1319.59
Hydrogen bond acceptor17
Hydrogen bond donor19
XlogP-4.1
SynonymsBDBM50079413
Tyr-Gly-Gly-Phe-Leu-Arg-Arg-D-Ala-Arg-Pro-Lys-NH2
Inchi KeyAZBFJRKVMWGATI-WCJDZCQJSA-N
Inchi IDInChI=1S/C60H98N22O12/c1-34(2)29-44(81-55(92)45(31-36-13-5-4-6-14-36)76-48(85)33-73-47(84)32-74-51(88)39(62)30-37-20-22-38(83)23-21-37)54(91)79-42(17-10-26-71-59(66)67)53(90)78-41(16-9-25-70-58(64)65)52(89)75-35(3)50(87)80-43(18-11-27-72-60(68)69)57(94)82-28-12-19-46(82)56(93)77-40(49(63)86)15-7-8-24-61/h4-6,13-14,20-23,34-35,39-46,83H,7-12,15-19,24-33,61-62H2,1-3H3,(H2,63,86)(H,73,84)(H,74,88)(H,75,89)(H,76,85)(H,77,93)(H,78,90)(H,79,91)(H,80,87)(H,81,92)(H4,64,65,70)(H4,66,67,71)(H4,68,69,72)/t35-,39+,40+,41+,42+,43+,44+,45+,46+/m1/s1
PubChem CID44333058
ChEMBLCHEMBL407084
IUPHARN/A
BindingDB50079413
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
Ki0.19 nMPMID10447942BindingDB
Ki0.19 nMPMID10447942ChEMBL

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