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 (R)-Bicalutamide Ligand Info
Canonical SMILES CC(CS(=O)(=O)C1=CC=C(C=C1)F)(C(=O)NC2=CC(=C(C=C2)C#N)C(F)(F)F)O
InChI 1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)/t17-/m0/s1
InChIKey LKJPYSCBVHEWIU-KRWDZBQOSA-N
PubChem Compound ID 56069
Drug Binding Sites of Target  Top
PDB ID: 4OJB      Crystal structure of W741L-AR-LBD
Method X-ray diffraction Resolution 2.00 Å Mutation Yes [1]
PDB Sequence
PIFLNVLEAI
680
EPGVVCAGHD
690
NNQPDSFAAL
700
LSSLNELGER
710
QLVHVVKWAK
720

ALPGFRNLHV
730
DDQMAVIQYS
740
LMGLMVFAMG
750
WRSFTNVNSA
760
MLYFAPDLVF
770

NEYRMHKSRM
780
YSQCVRMRHL
790
SQEFGWLQIT
800
PQEFLCMKAL
810
LLFSIIPVDG
820

LKNQKFFDEL
830
RMNYIKELDR
840
IIACSRRFYQ
858
LTKLLDSVQP
868
IARELHQFTF
878

DLLIKSHMVS
888
VDFPEMMAEI
898
ISVQVPKILS
908
GKVKPIYFHT
918
Residue
Distance (Å)
LEU701
4.066
LEU704
3.162
ASN705
2.489
LEU707
3.605
GLY708
3.424
GLU709
4.981
GLN711
3.330
GLN738
3.991
LEU741
3.745
MET742
3.249
MET745
3.380
VAL746
3.256
MET749
3.339
Residue
Distance (Å)
ARG752
2.979
PHE764
3.678
MET780
4.913
MET787
3.722
LEU873
3.695
HIS874
3.635
PHE876
4.448
THR877
3.424
PHE891
4.472
MET895
3.620
ILE898
3.957
ILE899
3.686
VAL903
3.921
PDB ID: 4OKW      Crystal structure of W741L-AR-LBD bound with co-regulator peptide
Method X-ray diffraction Resolution 2.00 Å Mutation Yes [1]
PDB Sequence
PIFLNVLEAI
680
EPGVVCAGHD
690
NNQPDSFAAL
700
LSSLNELGER
710
QLVHVVKWAK
720

ALPGFRNLHV
730
DDQMAVIQYS
740
LMGLMVFAMG
750
WRSFTNVNSA
760
MLYFAPDLVF
770

NEYRMHKSRM
780
YSQCVRMRHL
790
SQEFGWLQIT
800
PQEFLCMKAL
810
LLFSIIPVDG
820

LKNQKFFDEL
830
RMNYIKELDR
840
IIACSRRFYQ
858
LTKLLDSVQP
868
IARELHQFTF
878

DLLIKSHMVS
888
VDFPEMMAEI
898
ISVQVPKILS
908
GKVKPIYFH
Residue
Distance (Å)
LEU701
4.790
LEU704
3.119
ASN705
2.468
LEU707
3.580
GLY708
3.460
GLU709
4.945
GLN711
3.362
GLN738
3.809
LEU741
3.785
MET742
3.328
MET745
3.322
VAL746
3.280
MET749
3.371
Residue
Distance (Å)
ARG752
2.935
PHE764
3.546
MET787
3.670
LEU873
3.706
HIS874
3.837
PHE876
4.551
THR877
3.402
PHE891
4.574
MET895
3.504
ILE898
3.482
ILE899
3.581
VAL903
3.303
PDB ID: 4OK1      Crystal structure of W741L-AR-LBD bound with co-regulator peptide
Method X-ray diffraction Resolution 2.09 Å Mutation Yes [1]
PDB Sequence
QPIFLNVLEA
679
IEPGVVCAGH
689
DNNQPDSFAA
699
LLSSLNELGE
709
RQLVHVVKWA
719

KALPGFRNLH
729
VDDQMAVIQY
739
SLMGLMVFAM
749
GWRSFTNVNS
759
AMLYFAPDLV
769

FNEYRMHKSR
779
MYSQCVRMRH
789
LSQEFGWLQI
799
TPQEFLCMKA
809
LLLFSIIPVD
819

GLKNQKFFDE
829
LRMNYIKELD
839
RIIACKRKNP
849
TSCSRRFYQL
859
TKLLDSVQPI
869

ARELHQFTFD
879
LLIKSHMVSV
889
DFPEMMAEII
899
SVQVPKILSG
909
KVKPIYFHT
Residue
Distance (Å)
LEU701
3.810
LEU704
3.058
ASN705
2.511
LEU707
3.578
GLY708
3.367
GLU709
4.839
GLN711
3.194
GLN738
4.086
LEU741
3.761
MET742
3.435
MET745
3.510
VAL746
3.222
MET749
3.414
Residue
Distance (Å)
ARG752
3.039
PHE764
3.581
MET787
3.627
LEU873
3.606
HIS874
3.775
PHE876
4.641
THR877
3.808
PHE891
4.373
MET895
3.567
ILE898
3.842
ILE899
2.984
VAL903
3.885
PDB ID: 4OKX      Crystal structure of W741L-AR-LBD bound with co-regulator peptide
Method X-ray diffraction Resolution 2.10 Å Mutation Yes [1]
PDB Sequence
PIFLNVLEAI
680
EPGVVCAGHD
690
NNQPDSFAAL
700
LSSLNELGER
710
QLVHVVKWAK
720

ALPGFRNLHV
730
DDQMAVIQYS
740
LMGLMVFAMG
750
WRSFTNVNSA
760
MLYFAPDLVF
770

NEYRMHKSRM
780
YSQCVRMRHL
790
SQEFGWLQIT
800
PQEFLCMKAL
810
LLFSIIPVDG
820

LKNQKFFDEL
830
RMNYIKELDR
840
IIACSRRFYQ
858
LTKLLDSVQP
868
IARELHQFTF
878

DLLIKSHMVS
888
VDFPEMMAEI
898
ISVQVPKILS
908
GKVKPIYFHT
918
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .198 or .1982 or .1983 or :3198;style chemicals stick;color identity;select .A:701 or .A:704 or .A:705 or .A:707 or .A:708 or .A:709 or .A:711 or .A:738 or .A:741 or .A:742 or .A:745 or .A:746 or .A:749 or .A:752 or .A:764 or .A:787 or .A:873 or .A:874 or .A:876 or .A:877 or .A:891 or .A:895 or .A:898 or .A:899 or .A:903; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
LEU701
4.205
LEU704
3.117
ASN705
2.545
LEU707
3.760
GLY708
3.358
GLU709
4.984
GLN711
3.462
GLN738
3.907
LEU741
3.761
MET742
3.246
MET745
3.404
VAL746
3.197
MET749
3.388
Residue
Distance (Å)
ARG752
2.921
PHE764
3.588
MET787
3.721
LEU873
3.659
HIS874
3.521
PHE876
4.777
THR877
3.467
PHE891
4.500
MET895
3.708
ILE898
4.025
ILE899
3.729
VAL903
3.705
PDB ID: 4OKT      Crystal structure of W741L-AR-LBD bound with co-regulator peptide
Method X-ray diffraction Resolution 2.50 Å Mutation Yes [1]
PDB Sequence
QPIFLNVLEA
679
IEPGVVCAGH
689
DNNQPDSFAA
699
LLSSLNELGE
709
RQLVHVVKWA
719

KALPGFRNLH
729
VDDQMAVIQY
739
SLMGLMVFAM
749
GWRSFTNVNS
759
AMLYFAPDLV
769

FNEYRMHKSR
779
MYSQCVRMRH
789
LSQEFGWLQI
799
TPQEFLCMKA
809
LLLFSIIPVD
819

GLKNQKFFDE
829
LRMNYIKELD
839
RIIAKRKNPT
850
SCSRRFYQLT
860
KLLDSVQPIA
870

RELHQFTFDL
880
LIKSHMVSVD
890
FPEMMAEIIS
900
VQVPKILSGK
910
VKPIYFHT
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .198 or .1982 or .1983 or :3198;style chemicals stick;color identity;select .A:701 or .A:704 or .A:705 or .A:707 or .A:708 or .A:709 or .A:711 or .A:738 or .A:741 or .A:742 or .A:745 or .A:746 or .A:749 or .A:752 or .A:764 or .A:787 or .A:873 or .A:874 or .A:876 or .A:877 or .A:891 or .A:895 or .A:898 or .A:899 or .A:903; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
LEU701
4.009
LEU704
3.184
ASN705
2.539
LEU707
3.449
GLY708
3.471
GLU709
4.956
GLN711
3.199
GLN738
4.113
LEU741
4.013
MET742
3.183
MET745
3.292
VAL746
3.202
MET749
3.474
Residue
Distance (Å)
ARG752
3.057
PHE764
3.715
MET787
3.666
LEU873
3.829
HIS874
3.514
PHE876
4.938
THR877
3.743
PHE891
4.531
MET895
3.537
ILE898
4.055
ILE899
3.781
VAL903
4.142
PDB ID: 4OLM      Crystal structure of W741L-AR-LBD bound with co-regulator peptide
Method X-ray diffraction Resolution 2.80 Å Mutation Yes [1]
PDB Sequence
PIFLNVLEAI
680
EPGVVCAGHD
690
NNQPDSFAAL
700
LSSLNELGER
710
QLVHVVKWAK
720

ALPGFRNLHV
730
DDQMAVIQYS
740
LMGLMVFAMG
750
WRSFTNVNSA
760
MLYFAPDLVF
770

NEYRMHKSRM
780
YSQCVRMRHL
790
SQEFGWLQIT
800
PQEFLCMKAL
810
LLFSIIPVDG
820

LKNQKFFDEL
830
RMNYIKELDR
840
IIACSRRFYQ
858
LTKLLDSVQP
868
IARELHQFTF
878

DLLIKSHMVS
888
VDFPEMMAEI
898
ISVQVPKILS
908
GKVKPIYFHT
918
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .198 or .1982 or .1983 or :3198;style chemicals stick;color identity;select .A:701 or .A:704 or .A:705 or .A:707 or .A:708 or .A:709 or .A:711 or .A:738 or .A:741 or .A:742 or .A:745 or .A:746 or .A:749 or .A:752 or .A:764 or .A:780 or .A:787 or .A:873 or .A:874 or .A:877 or .A:891 or .A:895 or .A:898 or .A:899 or .A:903; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
LEU701
4.104
LEU704
2.596
ASN705
2.496
LEU707
3.464
GLY708
3.418
GLU709
4.770
GLN711
3.293
GLN738
4.022
LEU741
3.552
MET742
3.189
MET745
3.320
VAL746
2.948
MET749
3.417
Residue
Distance (Å)
ARG752
2.613
PHE764
3.535
MET780
4.837
MET787
3.591
LEU873
4.380
HIS874
3.399
THR877
3.394
PHE891
3.633
MET895
3.291
ILE898
3.970
ILE899
3.642
VAL903
3.747
PDB ID: 4OKB      Crystal structure of W741L-AR-LBD bound with co-regulator peptide
Method X-ray diffraction Resolution 2.95 Å Mutation Yes [1]
PDB Sequence
PIFLNVLEAI
680
EPGVVCAGHD
690
NNQPDSFAAL
700
LSSLNELGER
710
QLVHVVKWAK
720

ALPGFRNLHV
730
DDQMAVIQYS
740
LMGLMVFAMG
750
WRSFTNVNSA
760
MLYFAPDLVF
770

NEYRMHKSRM
780
YSQCVRMRHL
790
SQEFGWLQIT
800
PQEFLCMKAL
810
LLFSIIPVDG
820

LKNQKFFDEL
830
RMNYIKELDR
840
IIACSRRFYQ
858
LTKLLDSVQP
868
IARELHQFTF
878

DLLIKSHMVS
888
VDFPEMMAEI
898
ISVQVPKILS
908
GKVKPIYFHT
918
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .198 or .1982 or .1983 or :3198;style chemicals stick;color identity;select .A:701 or .A:704 or .A:705 or .A:707 or .A:708 or .A:709 or .A:711 or .A:738 or .A:741 or .A:742 or .A:745 or .A:746 or .A:749 or .A:752 or .A:764 or .A:787 or .A:873 or .A:874 or .A:877 or .A:891 or .A:895 or .A:898 or .A:899 or .A:903; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
LEU701
4.554
LEU704
3.075
ASN705
2.648
LEU707
3.648
GLY708
3.179
GLU709
4.824
GLN711
3.423
GLN738
3.601
LEU741
3.559
MET742
3.325
MET745
2.861
VAL746
2.865
Residue
Distance (Å)
MET749
3.049
ARG752
2.994
PHE764
3.589
MET787
3.969
LEU873
3.505
HIS874
3.223
THR877
3.516
PHE891
4.597
MET895
3.726
ILE898
4.022
ILE899
3.561
VAL903
3.866
PDB ID: 1Z95      Crystal Structure of the Androgen Receptor Ligand-binding Domain W741L Mutant Complex with R-bicalutamide
Method X-ray diffraction Resolution 1.80 Å Mutation Yes [2]
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
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .198 or .1982 or .1983 or :3198;style chemicals stick;color identity;select .A:701 or .A:704 or .A:705 or .A:707 or .A:708 or .A:711 or .A:738 or .A:741 or .A:742 or .A:745 or .A:746 or .A:749 or .A:752 or .A:764 or .A:780 or .A:787 or .A:873 or .A:874 or .A:876 or .A:877 or .A:891 or .A:895 or .A:898 or .A:899 or .A:903; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
LEU701
4.044
LEU704
3.128
ASN705
2.539
LEU707
3.586
GLY708
3.461
GLN711
3.411
GLN738
3.880
LEU741
3.895
MET742
3.424
MET745
3.244
VAL746
3.184
MET749
3.363
ARG752
3.004
Residue
Distance (Å)
PHE764
3.491
MET780
4.735
MET787
3.757
LEU873
3.599
HIS874
3.795
PHE876
4.417
THR877
3.414
PHE891
4.340
MET895
3.309
ILE898
3.759
ILE899
3.503
VAL903
4.031
References  Top
REF 1 Identification of a new androgen receptor (AR) co-regulator BUD31 and related peptides to suppress wild-type and mutated AR-mediated prostate cancer growth via peptide screening and X-ray structure analysis. Mol Oncol. 2014 Dec;8(8):1575-87.
REF 2 Structural basis for antagonism and resistance of bicalutamide in prostate cancer. Proc Natl Acad Sci U S A. 2005 Apr 26;102(17):6201-6.

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