Binding Site Information of Target
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T22939 | Target Info | |||
| Target Name | Progesterone receptor (PGR) | ||||
| Synonyms | PR; Nuclear receptor subfamily 3 group C member 3; NR3C3 | ||||
| Target Type | Successful Target | ||||
| Gene Name | PGR | ||||
| Biochemical Class | Nuclear hormone receptor | ||||
| UniProt ID | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: Norethindrone | Ligand Info | |||||
| Structure Description | Progesterone Receptor Ligand Binding Domain with bound Norethindrone | PDB:1SQN | ||||
| Method | X-ray diffraction | Resolution | 1.45 Å | Mutation | No | [1] |
| PDB Sequence |
QLIPPLINLL
691 MSIEPDVIYA701 GHDNPDTSSS713 LLTSLNQLGE723 RQLLSVVKWS733 KSLPGFRNLH 743 IDDQITLIQY753 SWMSLMVFGL763 GWRSYKHVSG773 QMLYFAPDLI783 LNEQRMKESS 793 FYSLCLTMWQ803 IPQEFVKLQV813 SQEEFLCMKV823 LLLLNTIPLE833 GLRSQTQFEE 843 MRSSYIRELI853 KAIGLRQGVV864 SSSQRFYQLT874 KLLDNLHDLV884 KQLHLYCLNT 894 FIQSRALSVE904 FPEMMSEVIA914 AQLPKILAGM924 VKPLLFHK
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LEU715
3.352
LEU718
3.657
ASN719
3.650
LEU721
3.786
GLY722
4.286
GLN725
2.950
TRP755
4.468
MET756
3.795
MET759
3.591
VAL760
4.002
LEU763
4.112
|
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| Ligand Name: Mifepristone | Ligand Info | |||||
| Structure Description | RU486 bound to the progesterone receptor in a destabilized agonistic conformation | PDB:2W8Y | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [2] |
| PDB Sequence |
LIPPLINLLM
692 SIEPDVIYAG702 HDNTKPDTSS712 SLLTSLNQLG722 ERQLLSVVKW732 SKSLPGFRNL 742 HIDDQITLIQ752 YSWMSLMVFG762 LGWRSYKHVS772 GQMLYFAPDL782 ILNEQRMKES 792 SFYSLCLTMW802 QIPQEFVKLQ812 VSQEEFLCMK822 VLLLLNTIPL832 EGLRSQTQFE 842 EMRSSYIREL852 IKAIGLRQKG862 VVSSSQRFYQ872 LTKLLDNLHD882 LVKQLHLYCL 892 NTFIQSRALS902 VEFPEMMSEV912 IAAQLPKILA922 GMVKPLLFHK932 K |
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LEU715
3.133
LEU718
3.569
ASN719
3.221
LEU721
3.639
GLY722
3.605
GLU723
3.503
GLN725
2.735
LEU726
3.982
TRP755
3.162
MET756
3.668
MET759
3.511
VAL760
4.080
LEU763
4.287
ARG766
2.884
|
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| Ligand Name: Levonorgestrel | Ligand Info | |||||
| Structure Description | Crystal structure of the human progesterone receptor ligand-binding domain bound to levonorgestrel | PDB:3D90 | ||||
| Method | X-ray diffraction | Resolution | 2.26 Å | Mutation | No | [3] |
| PDB Sequence |
QLIPPLINLL
691 MSIEPDVIYA701 GHDNPDTSSS713 LLTSLNQLGE723 RQLLSVVKWS733 KSLPGFRNLH 743 IDDQITLIQY753 SWMSLMVFGL763 GWRSYKHVSG773 QMLYFAPDLI783 LNEQRMKESS 793 FYSLCLTMWQ803 IPQEFVKLQV813 SQEEFLCMKV823 LLLLNTIPLE833 GLRSQTQFEE 843 MRSSYIRELI853 KAIGLRQGVV864 SSSQRFYQLT874 KLLDNLHDLV884 KQLHLYCLNT 894 FIQSRALSVE904 FPEMMSEVIA914 AQLPKILAGM924 VKPLLFH
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NOG or .NOG2 or .NOG3 or :3NOG;style chemicals stick;color identity;select .A:715 or .A:718 or .A:719 or .A:721 or .A:722 or .A:725 or .A:755 or .A:756 or .A:759 or .A:760 or .A:763 or .A:766 or .A:778 or .A:794 or .A:797 or .A:801 or .A:887 or .A:890 or .A:891 or .A:894 or .A:905 or .A:909 or .A:913; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU715
3.005
LEU718
3.198
ASN719
3.607
LEU721
3.350
GLY722
4.033
GLN725
2.945
TRP755
4.245
MET756
3.869
MET759
3.171
VAL760
3.955
LEU763
4.331
ARG766
2.683
|
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| Ligand Name: Progesterone | Ligand Info | |||||
| Structure Description | HORMONE-BOUND HUMAN PROGESTERONE RECEPTOR LIGAND-BINDING DOMAIN | PDB:1A28 | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [4] |
| PDB Sequence |
QLIPPLINLL
691 MSIEPDVIYA701 GHDNTKPDTS711 SSLLTSLNQL721 GERQLLSVVK731 WSKSLPGFRN 741 LHIDDQITLI751 QYSWMSLMVF761 GLGWRSYKHV771 SGQMLYFAPD781 LILNEQRMKE 791 SSFYSLCLTM801 WQIPQEFVKL811 QVSQEEFLCM821 KVLLLLNTIP831 LEGLRSQTQF 841 EEMRSSYIRE851 LIKAIGLRQK861 GVVSSSQRFY871 QLTKLLDNLH881 DLVKQLHLYC 891 LNTFIQSRAL901 SVEFPEMMSE911 VIAAQLPKIL921 AGMVKPLLFH931 K |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .STR or .STR2 or .STR3 or :3STR;style chemicals stick;color identity;select .A:715 or .A:718 or .A:719 or .A:721 or .A:722 or .A:725 or .A:755 or .A:756 or .A:759 or .A:760 or .A:763 or .A:766 or .A:778 or .A:797 or .A:801 or .A:887 or .A:890 or .A:891 or .A:894 or .A:903 or .A:905 or .A:909; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU715
4.030
LEU718
3.536
ASN719
3.215
LEU721
3.957
GLY722
4.078
GLN725
3.197
TRP755
4.114
MET756
3.948
MET759
3.473
VAL760
4.264
LEU763
4.120
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| Ligand Name: Tanaproget | Ligand Info | |||||
| Structure Description | Progesterone receptor ligand binding domain in complex with the nonsteroidal agonist tanaproget | PDB:1ZUC | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [5] |
| PDB Sequence |
QLIPPLINLL
691 MSIEPDVIYA701 GHDNTKPDTS711 SSLLTSLNQL721 GERQLLSVVK731 WSKSLPGFRN 741 LHIDDQITLI751 QYSWMSLMVF761 GLGWRSYKHV771 SGQMLYFAPD781 LILNEQRMKE 791 SSFYSLCLTM801 WQIPQEFVKL811 QVSQEEFLCM821 KVLLLLNTIP831 LEGLRSQTQF 841 EEMRSSYIRE851 LIKAIGLRQK861 GVVSSSQRFY871 QLTKLLDNLH881 DLVKQLHLYC 891 LNTFIQSRAL901 SVEFPEMMSE911 VIAAQLPKIL921 AGMVKPLLFH931 K |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .T98 or .T982 or .T983 or :3T98;style chemicals stick;color identity;select .B:715 or .B:718 or .B:719 or .B:721 or .B:722 or .B:725 or .B:755 or .B:756 or .B:759 or .B:760 or .B:763 or .B:766 or .B:778 or .B:794 or .B:797 or .B:801 or .B:887 or .B:890 or .B:891 or .B:894 or .B:905 or .B:909; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU715
3.882
LEU718
3.451
ASN719
2.818
LEU721
3.908
GLY722
4.166
GLN725
2.910
TRP755
4.762
MET756
3.970
MET759
3.606
VAL760
3.760
LEU763
3.907
|
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| Ligand Name: [3H]methyltrienolone | Ligand Info | |||||
| Structure Description | Human Progesteron Receptor Ligand Binding Domain in complex with the ligand metribolone (R1881) | PDB:1E3K | ||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | No | [6] |
| PDB Sequence |
QLIPPLINLL
691 MSIEPDVIYA701 GHDNTKPDTS711 SSLLTSLNQL721 GERQLLSVVK731 WSKSLPGFRN 741 LHIDDQITLI751 QYSWMSLMVF761 GLGWRSYKHV771 SGQMLYFAPD781 LILNEQRMKE 791 SSFYSLCLTM801 WQIPQEFVKL811 QVSQEEFLCM821 KVLLLLNTIP831 LEGLRSQTQF 841 EEMRSSYIRE851 LIKAIGLRQK861 GVVSSSQRFY871 QLTKLLDNLH881 DLVKQLHLYC 891 LNTFIQSRAL901 SVEFPEMMSE911 VIAAQLPKIL921 AGMVKPLLFH931 K |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .R18 or .R182 or .R183 or :3R18;style chemicals stick;color identity;select .A:715 or .A:718 or .A:719 or .A:721 or .A:722 or .A:725 or .A:755 or .A:756 or .A:759 or .A:760 or .A:763 or .A:766 or .A:778 or .A:797 or .A:801 or .A:887 or .A:890 or .A:891 or .A:905 or .A:909; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU715
3.745
LEU718
2.810
ASN719
3.235
LEU721
3.445
GLY722
4.202
GLN725
2.714
TRP755
4.308
MET756
3.755
MET759
3.391
VAL760
4.385
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| Ligand Name: Asoprisnil | Ligand Info | |||||
| Structure Description | Progesterone Receptor with Bound Asoprisnil and a Peptide from the Co-Repressor SMRT | PDB:2OVH | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [7] |
| PDB Sequence |
IQLIPPLINL
690 LMSIEPDVIY700 AGHDNTKPDT710 SSSLLTSLNQ720 LGERQLLSVV730 KWSKSLPGFR 740 NLHIDDQITL750 IQYSWMSLMV760 FGLGWRSYKH770 VSGQMLYFAP780 DLILNEQRMK 790 ESSFYSLCLT800 MWQIPQEFVK810 LQVSQEEFLC820 MKVLLLLNTI830 PLEGLRSQTQ 840 FEEMRSSYIR850 ELIKAIGLRQ860 KGVVSSSQRF870 YQLTKLLDNL880 HDLVKQLHLY 890 CLNTFIQSRM909 SEVIAAQLPK919 ILAGMVKPLL929 FHK
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .AS0 or .AS02 or .AS03 or :3AS0;style chemicals stick;color identity;select .A:715 or .A:718 or .A:719 or .A:721 or .A:722 or .A:723 or .A:725 or .A:726 or .A:755 or .A:756 or .A:759 or .A:760 or .A:763 or .A:766 or .A:778 or .A:794 or .A:797 or .A:801 or .A:887 or .A:890 or .A:891 or .A:894; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU715
3.889
LEU718
3.514
ASN719
3.423
LEU721
3.527
GLY722
3.485
GLU723
3.764
GLN725
2.909
LEU726
3.657
TRP755
3.480
MET756
3.888
MET759
3.617
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: N~2~-[4-Cyano-3-(Trifluoromethyl)phenyl]-N,N-Dimethyl-N~2~-(2,2,2-Trifluoroethyl)-L-Alaninamide | Ligand Info | |||||
| Structure Description | Progesterone Receptor with bound Pyrrolidine 1 | PDB:3G8O | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [8] |
| PDB Sequence |
QLIPPLINLL
691 MSIEPDVIYA701 GHDNTKDTSS712 SLLTSLNQLG722 ERQLLSVVKW732 SKSLPGFRNL 742 HIDDQITLIQ752 YSWMSLMVFG762 LGWRSYKHVS772 GQMLYFAPDL782 ILNEQRMKES 792 SFYSLCLTMW802 QIPQEFVKLQ812 VSQEEFLCMK822 VLLLLNTIPL832 EGLRSQTQFE 842 EMRSSYIREL852 IKAIGLRQKG862 VVSSSQRFYQ872 LTKLLDNLHD882 LVKQLHLYCL 892 NTFIQSRALS902 VEFPEMMSEV912 IAAQLPKILA922 GMVKPLLFHK932 |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .30X or .30X2 or .30X3 or :330X;style chemicals stick;color identity;select .A:715 or .A:718 or .A:719 or .A:721 or .A:722 or .A:725 or .A:755 or .A:756 or .A:759 or .A:760 or .A:763 or .A:766 or .A:778 or .A:797 or .A:801 or .A:887 or .A:888 or .A:890 or .A:891 or .A:894 or .A:905 or .A:909; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU715
3.735
LEU718
3.170
ASN719
2.978
LEU721
3.521
GLY722
4.190
GLN725
4.360
TRP755
3.596
MET756
3.799
MET759
3.307
VAL760
3.027
LEU763
3.389
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| Ligand Name: 2-Chloro-N-[[4-(3,5-Dimethylisoxazol-4-Yl)phenyl]methyl]-1,4-Dimethyl-1h-Pyrazole-4-Sulfonamide | Ligand Info | |||||
| Structure Description | Structural basis for agonism and antagonism for a set of chemically related progesterone receptor modulators | PDB:3ZR7 | ||||
| Method | X-ray diffraction | Resolution | 1.65 Å | Mutation | No | [9] |
| PDB Sequence |
LIPPLINLLM
692 SIEPDVIYAG702 HDNTKPDTSS712 SLLTSLNQLG722 ERQLLSVVKW732 SKSLPGFRNL 742 HIDDQITLIQ752 YSWMSLMVFG762 LGWRSYKHVS772 GQMLYFAPDL782 ILNEQRMKES 792 SFYSLCLTMW802 QIPQEFVKLQ812 VSQEEFLCMK822 VLLLLNTIPL832 EGLRSQTQFE 842 EMRSSYIREL852 IKAIGLRQKG862 VVSSSQRFYQ872 LTKLLDNLHD882 LVKQLHLYCL 892 NTFIQSRALS902 VEFPEMMSEV912 IAAQLPKILA922 GMVKPLLFHK932 |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .OR8 or .OR82 or .OR83 or :3OR8;style chemicals stick;color identity;select .A:715 or .A:718 or .A:719 or .A:721 or .A:722 or .A:725 or .A:755 or .A:756 or .A:759 or .A:760 or .A:763 or .A:766 or .A:778 or .A:797 or .A:801 or .A:887 or .A:890 or .A:891 or .A:894 or .A:905 or .A:909; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU715
3.349
LEU718
3.583
ASN719
2.709
LEU721
3.866
GLY722
3.751
GLN725
3.153
TRP755
3.595
MET756
3.586
MET759
3.570
VAL760
4.098
LEU763
3.667
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: N-{(1r)-1-[4-(2-Chloro-5-Fluoropyridin-3-Yl)phenyl]ethyl}-3,5-Dimethylisoxazole-4-Sulfonamide | Ligand Info | |||||
| Structure Description | Structural basis for agonism and antagonism for a set of chemically related progesterone receptor modulators | PDB:3ZRA | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [9] |
| PDB Sequence |
LIPPLINLLM
692 SIEPDVIYAG702 HDNTKPDTSS712 SLLTSLNQLG722 ERQLLSVVKW732 SKSLPGFRNL 742 HIDDQITLIQ752 YSWMSLMVFG762 LGWRSYKHVS772 GQMLYFAPDL782 ILNEQRMKES 792 SFYSLCLTMW802 QIPQEFVKLQ812 VSQEEFLCMK822 VLLLLNTIPL832 EGLRSQTQFE 842 EMRSSYIREL852 IKAIGLRQKG862 VVSSSQRFYQ872 LTKLLDNLHD882 LVKQLHLYCL 892 NTFIQSRALS902 VEFPEMMSEV912 IAAQLPKILA922 GMVKPLLFHK932 |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ORB or .ORB2 or .ORB3 or :3ORB;style chemicals stick;color identity;select .A:715 or .A:716 or .A:718 or .A:719 or .A:721 or .A:722 or .A:725 or .A:755 or .A:756 or .A:759 or .A:760 or .A:763 or .A:766 or .A:778 or .A:797 or .A:801 or .A:887 or .A:890 or .A:891 or .A:894 or .A:903 or .A:905 or .A:909 or .A:913; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU715
2.980
THR716
4.928
LEU718
3.248
ASN719
2.810
LEU721
3.695
GLY722
4.008
GLN725
3.792
TRP755
3.712
MET756
3.116
MET759
3.384
VAL760
3.119
LEU763
3.570
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| Ligand Name: Mometasone furoate | Ligand Info | |||||
| Structure Description | Progesterone Receptor Hormone Binding Domain with Bound Mometasone Furoate | PDB:1SR7 | ||||
| Method | X-ray diffraction | Resolution | 1.46 Å | Mutation | No | [1] |
| PDB Sequence |
QLIPPLINLL
691 MSIEPDVIYA701 GHDNPDTSSS713 LLTSLNQLGE723 RQLLSVVKWS733 KSLPGFRNLH 743 IDDQITLIQY753 SWMSLMVFGL763 GWRSYKHVSG773 QMLYFAPDLI783 LNEQRMKESS 793 FYSLCLTMWQ803 IPQEFVKLQV813 SQEEFLCMKV823 LLLLNTIPLE833 GLRSQTQFEE 843 MRSSYIRELI853 KAIGLRQKGV863 VSSSQRFYQL873 TKLLDNLHDL883 VKQLHLYCLN 893 TFIQSRALSV903 EFPEMMSEVI913 AAQLPKILAG923 MVKPLLFHK
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .MOF or .MOF2 or .MOF3 or :3MOF;style chemicals stick;color identity;select .A:715 or .A:718 or .A:719 or .A:721 or .A:722 or .A:725 or .A:755 or .A:756 or .A:759 or .A:760 or .A:763 or .A:766 or .A:778 or .A:794 or .A:797 or .A:798 or .A:801 or .A:887 or .A:890 or .A:891 or .A:894 or .A:903 or .A:905 or .A:909; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU715
3.511
LEU718
3.420
ASN719
3.109
LEU721
3.600
GLY722
3.729
GLN725
3.077
TRP755
4.216
MET756
3.876
MET759
3.493
VAL760
3.752
LEU763
4.425
ARG766
2.931
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| Ligand Name: Ulipristal acetate | Ligand Info | |||||
| Structure Description | Progesterone receptor with bound ulipristal acetate and a peptide from the co-repressor SMRT | PDB:4OAR | ||||
| Method | X-ray diffraction | Resolution | 2.41 Å | Mutation | No | [10] |
| PDB Sequence |
QLIPPLINLL
691 MSIEPDVIYA701 GHDNTKPDTS711 SSLLTSLNQL721 GERQLLSVVK731 WSKSLPGFRN 741 LHIDDQITLI751 QYSWMSLMVF761 GLGWRSYKHV771 SGQMLYFAPD781 LILNEQRMKE 791 SSFYSLCLTM801 WQIPQEFVKL811 QVSQEEFLCM821 KVLLLLNTIP831 LEGLRSQTQF 841 EEMRSSYIRE851 LIKAIGLRQK861 GVVSSSQRFY871 QLTKLLDNLH881 DLVKQLHLYC 891 LNTFIQSRMS910 EVIAAQLPKI920 LAGMVKPLLF930 H
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .2S0 or .2S02 or .2S03 or :32S0;style chemicals stick;color identity;select .A:715 or .A:718 or .A:719 or .A:721 or .A:722 or .A:723 or .A:725 or .A:726 or .A:755 or .A:756 or .A:759 or .A:760 or .A:763 or .A:766 or .A:778 or .A:794 or .A:797 or .A:801 or .A:887 or .A:890 or .A:891 or .A:894; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU715
3.752
LEU718
3.554
ASN719
3.399
LEU721
3.727
GLY722
3.542
GLU723
3.690
GLN725
3.055
LEU726
4.295
TRP755
3.713
MET756
4.143
MET759
3.788
|
|||||
| Ligand Name: 2-chloro-4-{[(3S)-1-methylpyrrolidin-3-yl][2-(trifluoromethyl)benzyl]amino}benzonitrile | Ligand Info | |||||
| Structure Description | Progesterone Receptor bound to an Alkylpyrrolidine ligand. | PDB:3HQ5 | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [8] |
| PDB Sequence |
QLIPPLINLL
691 MSIEPDVIYA701 GHDNDTSSSL714 LTSLNQLGER724 QLLSVVKWSK734 SLPGFRNLHI 744 DDQITLIQYS754 WMSLMVFGLG764 WRSYKHVSGQ774 MLYFAPDLIL784 NEQRKESSFY 795 SLCLTMWQIP805 QEFVKLQVSQ815 EEFLCMKVLL825 LLNTIPLEGL835 RSQTQFEEMR 845 SSYIRELIKA855 IGLRKGVVSS866 SQRFYQLTKL876 LDNLHDLVKQ886 LHLYCLNTFI 896 QSRALSVEFP906 EMMSEVIAAQ916 LPKILAGMVK926 PLLFHK
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .GKK or .GKK2 or .GKK3 or :3GKK;style chemicals stick;color identity;select .A:715 or .A:718 or .A:719 or .A:721 or .A:722 or .A:725 or .A:755 or .A:756 or .A:759 or .A:760 or .A:763 or .A:766 or .A:778 or .A:794 or .A:797 or .A:798 or .A:801 or .A:886 or .A:887 or .A:890 or .A:891 or .A:894 or .A:905 or .A:909 or .A:913; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU715
4.278
LEU718
3.139
ASN719
3.341
LEU721
3.797
GLY722
4.034
GLN725
3.811
TRP755
4.025
MET756
3.328
MET759
3.560
VAL760
3.817
LEU763
3.572
ARG766
3.190
PHE778
3.734
|
|||||
| Ligand Name: 2-Chloro-4-{(2-Methylbenzyl)[(3s)-1-(Methylsulfonyl)pyrrolidin-3-Yl]amino}benzonitrile | Ligand Info | |||||
| Structure Description | Progesterone receptor bound to sulfonamide pyrrolidine partial agonist | PDB:3KBA | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [11] |
| PDB Sequence |
QLIPPLINLL
691 MSIEPDVIYA701 GHDTSSSLLT716 SLNQLGERQL726 LSVVKWSKSL736 PGFRNLHIDD 746 QITLIQYSWM756 SLMVFGLGWR766 SYKHVSGQML776 YFAPDLILNE786 QRMKEFYSLC 798 LTMWQIPQEF808 VKLQVSQEEF818 LCMKVLLLLN828 TIPLEGLRSQ838 TQFEEMRSSY 848 IRELIKAIGL858 RKGVVSSSQR869 FYQLTKLLDN879 LHDLVKQLHL889 YCLNTFIQSR 899 ALSVEFPEMM909 SEVIAAQLPK919 ILAGMVKPLL929 FHKK
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .WOW or .WOW2 or .WOW3 or :3WOW;style chemicals stick;color identity;select .A:715 or .A:718 or .A:719 or .A:721 or .A:722 or .A:725 or .A:755 or .A:756 or .A:759 or .A:760 or .A:763 or .A:766 or .A:778 or .A:794 or .A:797 or .A:798 or .A:801 or .A:887 or .A:890 or .A:891 or .A:894 or .A:903 or .A:905 or .A:909; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU715
3.652
LEU718
3.204
ASN719
3.131
LEU721
3.803
GLY722
4.208
GLN725
4.012
TRP755
4.136
MET756
4.122
MET759
3.522
VAL760
3.524
LEU763
3.805
ARG766
3.009
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Progesterone receptor ligand binding pocket flexibility: crystal structures of the norethindrone and mometasone furoate complexes. J Med Chem. 2004 Jun 17;47(13):3381-7. | ||||
| REF 2 | The X-ray structure of RU486 bound to the progesterone receptor in a destabilized agonistic conformation. J Biol Chem. 2009 Jul 17;284(29):19572-9. | ||||
| REF 3 | Met909 plays a key role in the activation of the progesterone receptor and also in the high potency of 13-ethyl progestins. Mol Pharmacol. 2009 Jun;75(6):1317-24. | ||||
| REF 4 | Atomic structure of progesterone complexed with its receptor. Nature. 1998 May 28;393(6683):392-6. | ||||
| REF 5 | Molecular and pharmacological properties of a potent and selective novel nonsteroidal progesterone receptor agonist tanaproget. J Biol Chem. 2005 Aug 5;280(31):28468-75. | ||||
| REF 6 | Structural evidence for ligand specificity in the binding domain of the human androgen receptor. Implications for pathogenic gene mutations. J Biol Chem. 2000 Aug 25;275(34):26164-71. | ||||
| REF 7 | A structural and in vitro characterization of asoprisnil: a selective progesterone receptor modulator. Mol Endocrinol. 2007 May;21(5):1066-81. | ||||
| REF 8 | Rational design of orally-active, pyrrolidine-based progesterone receptor partial agonists. Bioorg Med Chem Lett. 2009 Aug 15;19(16):4777-80. | ||||
| REF 9 | Structural basis for agonism and antagonism for a set of chemically related progesterone receptor modulators. J Biol Chem. 2011 Oct 7;286(40):35079-86. | ||||
| REF 10 | Molecular determinants of the recognition of ulipristal acetate by oxo-steroid receptors. J Steroid Biochem Mol Biol. 2014 Oct;144 Pt B:427-35. | ||||
| REF 11 | Improving the developability profile of pyrrolidine progesterone receptor partial agonists. Bioorg Med Chem Lett. 2010 Jan 1;20(1):371-4. | ||||
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