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

BioLiP

Structure of PDB 8e1a Chain A Binding Site BS01

Receptor Information
>8e1a Chain A (length=250) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QPIFLNVLEAIEPGVVCAGHDNNQPDSFAALLSSLNELGERQLVHVVKWA
KALPGFRNLHVDDQMAVIQYSWMGLMVFAMGWRSFTNVNSRMLYFAPDLV
FNEYRMHKSRMYSQCVRMRHLSQEFGWLQITPQEFLCMKALLLFSIIPVD
GLKNQKFFDELRMNYIKELDRIIACKRKNPTSCSRRFYQLTKLLDSVQPI
ARELHQFAFDLLIKSHMVSVDFPEMMAEIISVQVPKILSGKVKPIYFHTQ
Ligand information
Ligand ID3E0
InChIInChI=1S/C14H15FN2O2S/c1-18-13-10(3-2-4-11(13)15)12-9-20-14(16-12)17-5-7-19-8-6-17/h2-4,9H,5-8H2,1H3
InChIKeyRWYMBUBQZGZFES-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Fc3cccc(c1nc(sc1)N2CCOCC2)c3OC
CACTVS 3.385COc1c(F)cccc1c2csc(n2)N3CCOCC3
OpenEye OEToolkits 1.9.2COc1c(cccc1F)c2csc(n2)N3CCOCC3
FormulaC14 H15 F N2 O2 S
Name4-[4-(3-fluoro-2-methoxyphenyl)-1,3-thiazol-2-yl]morpholine
ChEMBL
DrugBank
ZINCZINC000263621008
PDB chain8e1a Chain A Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB8e1a Structure-Based Study to Overcome Cross-Reactivity of Novel Androgen Receptor Inhibitors.
Resolution1.2 Å
Binding residue
(original residue number in PDB)		L704 N705 L707 G708 M742 M745 M749 F764 F876 A877
Binding residue
(residue number reindexed from 1)		L35 N36 L38 G39 M73 M76 M80 F95 F207 A208
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity

View graph for
Molecular Function
External links
PDB RCSB:8e1a, PDBe:8e1a, PDBj:8e1a
PDBsum8e1a
PubMed36139361
UniProtP10275|ANDR_HUMAN Androgen receptor (Gene Name=AR)

[Back to BioLiP]

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