Target Binding Site Detail

Content Navigation (  All   None )                                      
Target General Information
Ligand General Information
Drug Binding Sites of Target
References
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
PRGR_HUMAN
Ligand General Information  Top
Ligand Name Asoprisnil Ligand Info
Canonical SMILES CC12CC(C3=C4CCC(=O)C=C4CCC3C1CCC2(COC)OC)C5=CC=C(C=C5)C=NO
InChI 1S/C28H35NO4/c1-27-15-24(19-6-4-18(5-7-19)16-29-31)26-22-11-9-21(30)14-20(22)8-10-23(26)25(27)12-13-28(27,33-3)17-32-2/h4-7,14,16,23-25,31H,8-13,15,17H2,1-3H3/b29-16+/t23-,24+,25-,27-,28+/m0/s1
InChIKey GJMNAFGEUJBOCE-MEQIQULJSA-N
PubChem Compound ID 9577221
Drug Binding Sites of Target  Top
PDB ID: 4A2J      PR X-Ray structures in agonist conformations reveal two different mechanisms for partial agonism in 11beta-substituted steroids
Method X-ray diffraction Resolution 2.00 Å Mutation No [1]
PDB Sequence
LIPPLINLLM
692
SIEPDVIYAG
702
HDNTKPDTSS
712
SLLTSLNQLG
722
ERQLLSVVKW
732

SKSLPGFRNL
742
HIDDQITLIQ
752
YSWMSLMVFG
762
LGWRSYKHVS
772
GQMLYFAPDL
782

ILNEQRMKES
792
SFYSLCLTMW
802
QIPQEFVKLQ
812
VSQEEFLCMK
822
VLLLLNTIPL
832

EGLRSQTQFE
842
EMRSSYIREL
852
IKAIGLRQKG
862
VVSSSQRFYQ
872
LTKLLDNLHD
882

LVKQLHLYCL
892
NTFIQSRALS
902
VEFPEMMSEV
912
IAAQLPKILA
922
GMVKPLLFHK
932
Residue
Distance (Å)
LEU715
3.624
LEU718
3.508
ASN719
3.469
LEU721
3.793
GLY722
3.433
GLU723
2.399
GLN725
3.047
LEU726
3.478
TRP755
3.372
MET756
3.712
MET759
3.454
VAL760
4.068
LEU763
4.187
Residue
Distance (Å)
ARG766
2.899
PHE778
3.694
PHE794
3.436
LEU797
3.300
MET801
3.632
LEU887
4.232
TYR890
3.926
CYS891
3.508
THR894
4.458
PHE905
4.169
MET908
3.896
MET909
3.245
PDB ID: 2OVH      Progesterone Receptor with Bound Asoprisnil and a Peptide from the Co-Repressor SMRT
Method X-ray diffraction Resolution 2.00 Å Mutation No [2]
PDB Sequence
IQLIPPLINL
690
LMSIEPDVIY
700
AGHDNTKPDT
710
SSSLLTSLNQ
720
LGERQLLSVV
730

KWSKSLPGFR
740
NLHIDDQITL
750
IQYSWMSLMV
760
FGLGWRSYKH
770
VSGQMLYFAP
780

DLILNEQRMK
790
ESSFYSLCLT
800
MWQIPQEFVK
810
LQVSQEEFLC
820
MKVLLLLNTI
830

PLEGLRSQTQ
840
FEEMRSSYIR
850
ELIKAIGLRQ
860
KGVVSSSQRF
870
YQLTKLLDNL
880

HDLVKQLHLY
890
CLNTFIQSRM
909
SEVIAAQLPK
919
ILAGMVKPLL
929
FHK
Residue
Distance (Å)
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
Residue
Distance (Å)
VAL760
4.294
LEU763
4.080
ARG766
2.742
PHE778
3.776
PHE794
3.649
LEU797
2.993
MET801
3.623
LEU887
3.701
TYR890
4.230
CYS891
3.297
THR894
3.585
PDB ID: 2OVM      Progesterone Receptor with Bound Asoprisnil and a Peptide from the Co-Repressor NCoR
Method X-ray diffraction Resolution 2.60 Å Mutation No [2]
PDB Sequence
QLIPPLINLL
691
MSIEPDVIYA
701
GHDNTKPDTS
711
SSLLTSLNQL
721
GERQLLSVVK
731

WSKSLPGFRN
741
LHIDDQITLI
751
QYSWMSLMVF
761
GLGWRSYKHV
771
SGQMLYFAPD
781

LILNEQRMKE
791
SSFYSLCLTM
801
WQIPQEFVKL
811
QVSQEEFLCM
821
KVLLLLNTIP
831

LEGLRSQTQF
841
EEMRSSYIRE
851
LIKAIGLRQK
861
GVVSSSQRFY
871
QLTKLLDNLH
881

DLVKQLHLYC
891
LNTFIQSRAM
909
SEVIAAQLPK
919
ILAGMVKPLL
929
FHK
Residue
Distance (Å)
LEU715
3.695
LEU718
3.473
ASN719
3.250
LEU721
3.773
GLY722
3.432
GLU723
3.602
GLN725
2.639
LEU726
3.648
TRP755
3.390
MET756
3.856
MET759
3.608
Residue
Distance (Å)
VAL760
4.257
LEU763
4.305
ARG766
3.045
PHE778
3.633
PHE794
3.863
LEU797
3.230
MET801
3.619
LEU887
3.659
TYR890
4.287
CYS891
2.985
THR894
3.822
References  Top
REF 1 X-ray structures of progesterone receptor ligand binding domain in its agonist state reveal differing mechanisms for mixed profiles of 11beta-substituted steroids. J Biol Chem. 2012 Jun 8;287(24):20333-43.
REF 2 A structural and in vitro characterization of asoprisnil: a selective progesterone receptor modulator. Mol Endocrinol. 2007 May;21(5):1066-81.

If You Find Any Error in Data or Bug in Web Service, Please Kindly Report It to Dr. Zhou and Dr. Zhang.