Zhang Lab

National University of Singapore

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 ●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

GLASS

You can:

Go to the GPCR, ligand, or experimental data tables.
Go to the experimental data table for text mining information in PubMed ID column.
Go to the GPCR page and check other ligands which interact with it.
Go to the ligand page and check other GPCRs which it interacts with.
Go back to previous page.

GPCR

Name	Rhodopsin
Species	Bos taurus (Bovine)
Gene	RHO
Synonym	N/A
Disease	N/A for non-human GPCRs
Length	348
Amino acid sequence	MNGTEGPNFYVPFSNKTGVVRSPFEAPQYYLAEPWQFSMLAAYMFLLIMLGFPINFLTLYVTVQHKKLRTPLNYILLNLAVADLFMVFGGFTTTLYTSLHGYFVFGPTGCNLEGFFATLGGEIALWSLVVLAIERYVVVCKPMSNFRFGENHAIMGVAFTWVMALACAAPPLVGWSRYIPEGMQCSCGIDYYTPHEETNNESFVIYMFVVHFIIPLIVIFFCYGQLVFTVKEAAAQQQESATTQKAEKEVTRMVIIMVIAFLICWLPYAGVAFYIFTHQGSDFGPIFMTIPAFFAKTSAVYNPVIYIMMNKQFRNCMVTTLCCGKNPLGDDEASTTVSKTETSQVAPA
UniProt	P02699
Protein Data Bank	2i35, 2j4y, 2ped, 3c9l, 3c9m, 2hpy, 2g87, 1u19, 1ln6, 1l9h, 1jfp, 1hzx, 1gzm, 1f88, 2x72, 3dqb, 3oax, 3pqr, 6fkd, 6fkc, 6fkb, 6fka, 6fk9, 6fk8, 6fk7, 6fk6, 5wkt, 5te5, 5en0, 5dys, 4x1h, 4pxf, 4j4q, 4a4m, 3pxo, 6fuf
GPCR-HGmod model	N/A
3D structure model	This structure is from PDB ID 2i35.
BioLiP	BL0058001,BL0058005, BL0144059,BL0144060,BL0144061,, BL0144063, BL0149211, BL0186942,BL0186949, BL0186943,BL0186944,BL0186945,, BL0186947,BL0186953, BL0186948,BL0186954, BL0193496, BL0193497, BL0144058, BL0144057, BL0125584, BL0091202,BL0091203,BL0091204,, BL0091206,BL0091210, BL0095323,BL0095324,BL0095325,, BL0095326,BL0095330, BL0096347, BL0099220,BL0099221, BL0107380,BL0107381,BL0107382,, BL0107384,BL0107388, BL0125583, BL0193498, BL0194274, BL0219382, BL0398941, BL0409985, BL0409986, BL0409987, BL0409988, BL0409989, BL0409990, BL0409991, BL0409992, BL0372701, BL0354047, BL0354046, BL0219383, BL0259697, BL0259698,BL0259699,BL0259700,, BL0259702, BL0291136, BL0291137, BL0329157, BL0329158,BL0329159, BL0354035, BL0428638, BL0057997,BL0057998,BL0057999,, BL0032596, BL0398940, BL0012775,BL0012777, BL0012776,BL0012778, BL0018454,BL0018461, BL0018455,BL0018456,BL0018457,, BL0018459,BL0018467, BL0021853,BL0021854,BL0021855,, BL0021857,BL0021861, BL0025799, BL0031623,BL0031624,BL0031625,, BL0031627,BL0031631
Therapeutic Target Database	N/A
ChEMBL	CHEMBL5739
IUPHAR	N/A
DrugBank	N/A

Ligand

Name	3,20-dioxopregn-4-en-21-yl 4-bromobenzenesulfonate
Molecular formula	C27H33BrO5S
IUPAC name	[2-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-bromobenzenesulfonate
Molecular weight	549.52
Hydrogen bond acceptor	5
Hydrogen bond donor	0
XlogP	5.2
Synonyms	CHEMBL387152 ZINC4901407 AC1L60NG NCI60_041972 2-((8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl 4-bromobenzenesulfonate BDBM50158383 Pregn-4-ene-3,20-dione, 21-[[(4-bromophenyl)sulfonyl]oxy]- 4-pregnen-21-ol-3,20-dione-21-(4-bromobenzenesufonate) CTK1A5243 [2-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-bromobenzenesulfonate AC1Q267H NSC-88915 21170-34-3 SCHEMBL13856957 D09KUE 170D343 AKOS028112969 NSC88915 [ Show all ]
Inchi Key	ZQNARVKYKGBJES-YNHSGCSHSA-N
Inchi ID	InChI=1S/C27H33BrO5S/c1-26-13-11-19(29)15-17(26)3-8-21-22-9-10-24(27(22,2)14-12-23(21)26)25(30)16-33-34(31,32)20-6-4-18(28)5-7-20/h4-7,15,21-24H,3,8-14,16H2,1-2H3/t21-,22-,23-,24+,26-,27-/m0/s1
PubChem CID	259210
ChEMBL	CHEMBL387152
IUPHAR	N/A
BindingDB	50158383
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand is heavier than 500 daltons. This ligand has a partition coefficient log P greater than 5.

Experimental Data

Parameter	Value	Reference	Database source
EC50	45000.0 nM	PMID18707087	BindingDB,ChEMBL
IC50	15000.0 nM	PMID18707087	BindingDB,ChEMBL

zhanglabzhanggroup.org | +65-6601-1241 | Computing 1, 13 Computing Drive, Singapore 117417