Target Binding Site Detail

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Target General Information
Ligand General Information
Drug Binding Sites of Target
References
Target General Information  Top
Target ID T11211 Target Info
Target Name Androgen receptor (AR)
Synonyms Testosterone receptor; Nuclear receptor subfamily 3 group C member 4; NR3C4; Dihydrotestosterone receptor; DHTR
Target Type Successful Target
Gene Name AR
Biochemical Class Nuclear hormone receptor
UniProt ID
ANDR_HUMAN
Ligand General Information  Top
Ligand Name S-3-(4-Fluorophenoxy)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide Ligand Info
Canonical SMILES CC(COC1=CC=C(C=C1)F)(C(=O)NC2=CC(=C(C=C2)[N+](=O)[O-])C(F)(F)F)O
InChI 1S/C17H14F4N2O5/c1-16(25,9-28-12-5-2-10(18)3-6-12)15(24)22-11-4-7-14(23(26)27)13(8-11)17(19,20)21/h2-8,25H,9H2,1H3,(H,22,24)/t16-/m0/s1
InChIKey KJMFOTCDISOHDX-INIZCTEOSA-N
PubChem Compound ID 5288215
Drug Binding Sites of Target  Top
PDB ID: 2AX8      Crystal Structure Of The Androgen Receptor Ligand Binding Domain W741L Mutant In Complex With S-1
Method X-ray diffraction Resolution 1.70 Å Mutation Yes [1]
PDB Sequence
IFLNVLEAIE
681
PGVVCAGHDN
691
NQPDSFAALL
701
SSLNELGERQ
711
LVHVVKWAKA
721

LPGFRNLHVD
731
DQMAVIQYSL
741
MGLMVFAMGW
751
RSFTNVNSRM
761
LYFAPDLVFN
771

EYRMHKSRMY
781
SQCVRMRHLS
791
QEFGWLQITP
801
QEFLCMKALL
811
LFSIIPVDGL
821

KNQKFFDELR
831
MNYIKELDRI
841
IACSRRFYQL
859
TKLLDSVQPI
869
ARELHQFTFD
879

LLIKSHMVSV
889
DFPEMMAEII
899
SVQVPKILSG
909
KVKPIYFH
Residue
Distance (Å)
LEU701
4.031
LEU704
3.199
ASN705
2.665
LEU707
3.727
GLY708
4.119
GLN711
2.598
GLN738
4.164
LEU741
3.600
MET742
3.522
MET745
2.858
VAL746
3.128
MET749
2.919
Residue
Distance (Å)
ARG752
2.985
PHE764
3.349
MET780
4.302
MET787
3.672
LEU873
3.390
HIS874
3.840
PHE876
4.507
THR877
3.439
MET895
3.795
ILE898
3.674
ILE899
3.916
VAL903
4.435
PDB ID: 2AXA      Crystal Structure Of The Androgen Receptor Ligand Binding Domain In Complex With S-1
Method X-ray diffraction Resolution 1.80 Å Mutation No [1]
PDB Sequence
IFLNVLEAIE
681
PGVVCAGHDN
691
NQPDSFAALL
701
SSLNELGERQ
711
LVHVVKWAKA
721

LPGFRNLHVD
731
DQMAVIQYSW
741
MGLMVFAMGW
751
RSFTNVNSRM
761
LYFAPDLVFN
771

EYRMHKSRMY
781
SQCVRMRHLS
791
QEFGWLQITP
801
QEFLCMKALL
811
LFSIIPVDGL
821

KNQKFFDELR
831
MNYIKELDRI
841
IACSRRFYQL
859
TKLLDSVQPI
869
ARELHQFTFD
879

LLIKSHMVSV
889
DFPEMMAEII
899
SVQVPKILSG
909
KVKPIYFH
Residue
Distance (Å)
LEU701
4.002
LEU704
3.180
ASN705
2.637
LEU707
3.748
GLY708
3.761
GLN711
2.563
GLN738
4.152
TRP741
3.338
MET742
3.525
MET745
2.885
VAL746
3.054
MET749
2.945
Residue
Distance (Å)
ARG752
3.134
PHE764
3.251
MET780
4.341
MET787
3.814
LEU873
3.355
HIS874
3.370
PHE876
4.614
THR877
3.450
MET895
3.302
ILE898
3.832
ILE899
3.636
VAL903
3.570
PDB ID: 2AX7      Crystal Structure Of The Androgen Receptor Ligand Binding Domain T877A Mutant In Complex With S-1
Method X-ray diffraction Resolution 1.90 Å Mutation Yes [1]
PDB Sequence
IFLNVLEAIE
681
PGVVCAGHDN
691
NQPDSFAALL
701
SSLNELGERQ
711
LVHVVKWAKA
721

LPGFRNLHVD
731
DQMAVIQYSW
741
MGLMVFAMGW
751
RSFTNVNSRM
761
LYFAPDLVFN
771

EYRMHKSRMY
781
SQCVRMRHLS
791
QEFGWLQITP
801
QEFLCMKALL
811
LFSIIPVDGL
821

KNQKFFDELR
831
MNYIKELDRI
841
IACSRRFYQL
859
TKLLDSVQPI
869
ARELHQFAFD
879

LLIKSHMVSV
889
DFPEMMAEII
899
SVQVPKILSG
909
KVKPIYFH
Residue
Distance (Å)
LEU701
3.800
LEU704
3.210
ASN705
2.613
LEU707
3.854
GLY708
3.787
GLN711
2.518
GLN738
4.354
TRP741
3.311
MET742
3.396
MET745
2.892
VAL746
3.116
MET749
2.891
Residue
Distance (Å)
ARG752
3.156
PHE764
3.280
MET780
3.946
MET787
3.711
LEU873
3.257
HIS874
3.267
PHE876
4.306
ALA877
3.608
MET895
3.187
ILE898
4.028
ILE899
3.710
VAL903
3.670
References  Top
REF 1 Structural basis for accommodation of nonsteroidal ligands in the androgen receptor. J Biol Chem. 2005 Nov 11;280(45):37747-54.

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