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GPCR

NameCalcitonin receptor
SpeciesHomo sapiens (Human)
GeneCALCR
SynonymCTRI1-
CTR2
CTR
CT-R
CT receptor
[ Show all ]
DiseasePain; Postmenopausal osteoporosis
Paget's disease
Hypertension
Osteoporosis
Length508
Amino acid sequenceMQFSGEKISGQRDLQKSKMRFTFTSRCLALFLLLNHPTPILPAFSNQTYPTIEPKPFLYVVGRKKMMDAQYKCYDRMQQLPAYQGEGPYCNRTWDGWLCWDDTPAGVLSYQFCPDYFPDFDPSEKVTKYCDEKGVWFKHPENNRTWSNYTMCNAFTPEKLKNAYVLYYLAIVGHSLSIFTLVISLGIFVFFRKLTTIFPLNWKYRKALSLGCQRVTLHKNMFLTYILNSMIIIIHLVEVVPNGELVRRDPVSCKILHFFHQYMMACNYFWMLCEGIYLHTLIVVAVFTEKQRLRWYYLLGWGFPLVPTTIHAITRAVYFNDNCWLSVETHLLYIIHGPVMAALVVNFFFLLNIVRVLVTKMRETHEAESHMYLKAVKATMILVPLLGIQFVVFPWRPSNKMLGKIYDYVMHSLIHFQGFFVATIYCFCNNEVQTTVKRQWAQFKIQWNQRWGRRPSNRSARAAAAAAEAGDIPIYICHQEPRNEPANNQGEESAEIIPLNIIEQESSA
UniProtP30988
Protein Data Bank6niy, 5ii0
GPCR-HGmod modelP30988
3D structure modelThis structure is from PDB ID 6niy.
BioLiPBL0346076,BL0346077,BL0346078, BL0438754
Therapeutic Target DatabaseT32247
ChEMBLCHEMBL1832
IUPHAR43
DrugBankN/A

Ligand

NameD0A8VZ
Molecular formulaC152H229N39O43S2
IUPAC name(3S)-3-[[(2S)-5-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-4-[[(2S)-1-[[(7S,10S,17S)-7-(4-aminobutyl)-17-[[(2S)-1-[(2R)-2-[[(2S)-5-amino-1-[[(2S,3R)-1-[[(2S)-1-[[(2S,3S)-1-[[2-[[(2S)-1-[[2-[[(2S)-1-[(2R)-2-carbamoylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-5-benzyl-2-(1H-imidazol-4-ylmethyl)-3,6,9,12-tetraoxo-1,4,8,13-tetrazacycloheptadec-10-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
Molecular weight3354.85
Hydrogen bond acceptor49
Hydrogen bond donor45
XlogP-9.2
SynonymsN/A
Inchi KeyNRTVMMGXEUIAJK-RZPNVICESA-N
Inchi IDInChI=1S/C152H229N39O43S2/c1-16-18-39-94(171-143(225)108(73-236)183-150(232)125(84(15)196)189-142(224)107(71-192)182-135(217)99(57-76(5)6)176-138(220)103(63-113(157)200)169-116(203)68-161-129(211)91(154)72-235)132(214)175-98(56-75(3)4)130(212)162-69-118(205)185-122(81(12)193)148(230)180-101(60-87-37-26-21-27-38-87)141(223)188-124(83(14)195)149(231)173-95(48-50-111(155)198)133(215)179-105(65-119(206)207)140(222)177-100(59-86-35-24-20-25-36-86)136(218)178-104-64-114(201)160-53-30-41-93(168-102(62-89-66-159-74-165-89)137(219)174-97(58-85-33-22-19-23-34-85)126(208)92(170-139(104)221)40-28-29-52-153)131(213)181-106(61-88-44-46-90(197)47-45-88)152(234)191-55-32-43-110(191)144(226)172-96(49-51-112(156)199)134(216)187-123(82(13)194)147(229)167-79(10)128(210)186-121(78(9)17-2)146(228)164-70-117(204)184-120(77(7)8)145(227)163-67-115(202)166-80(11)151(233)190-54-31-42-109(190)127(158)209/h19-27,33-38,44-47,66,74-84,91-110,120-125,168,192-197,235-236H,16-18,28-32,39-43,48-65,67-73,153-154H2,1-15H3,(H2,155,198)(H2,156,199)(H2,157,200)(H2,158,209)(H,159,165)(H,160,201)(H,161,211)(H,162,212)(H,163,227)(H,164,228)(H,166,202)(H,167,229)(H,169,203)(H,170,221)(H,171,225)(H,172,226)(H,173,231)(H,174,219)(H,175,214)(H,176,220)(H,177,222)(H,178,218)(H,179,215)(H,180,230)(H,181,213)(H,182,217)(H,183,232)(H,184,204)(H,185,205)(H,186,210)(H,187,216)(H,188,223)(H,189,224)(H,206,207)/t78-,79-,80-,81+,82+,83+,84+,91-,92-,93-,94-,95-,96-,97?,98-,99-,100-,101-,102?,103-,104-,105-,106-,107-,108-,109+,110+,120-,121-,122-,123-,124-,125-/m0/s1
PubChem CID44268993
ChEMBLN/A
IUPHARN/A
BindingDB50110275
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
Ki0.069 nMPMID11855991BindingDB

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