Structure of PDB 2w8y Chain A Binding Site BS01

Receptor Information

>2w8y 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]

LIPPLINLLMSIEPDVIYAGHDNTKPDTSSSLLTSLNQLGERQLLSVVKW
SKSLPGFRNLHIDDQITLIQYSWMSLMVFGLGWRSYKHVSGQMLYFAPDL
ILNEQRMKESSFYSLCLTMWQIPQEFVKLQVSQEEFLCMKVLLLLNTIPL
EGLRSQTQFEEMRSSYIRELIKAIGLRQKGVVSSSQRFYQLTKLLDNLHD
LVKQLHLYCLNTFIQSRALSVEFPEMMSEVIAAQLPKILAGMVKPLLFHK

Ligand information

Ligand ID

486

InChI

InChI=1S/C29H35NO2/c1-5-15-29(32)16-14-26-24-12-8-20-17-22(31)11-13-23(20)27(24)25(18-28(26,29)2)19-6-9-21(10-7-19)30(3)4/h6-7,9-10,17,24-26,32H,8,11-14,16,18H2,1-4H3/t24-,25+,26-,28-,29-/m0/s1

InChIKey

VKHAHZOOUSRJNA-GCNJZUOMSA-N

SMILES

Software	SMILES
ACDLabs 10.04	O=C5C=C4C(=C3C(c1ccc(N(C)C)cc1)CC2(C(CCC2(C#CC)O)C3CC4)C)CC5
OpenEye OEToolkits 1.5.0	CC#CC1(CCC2C1(CC(C3=C4CCC(=O)C=C4CCC23)c5ccc(cc5)N(C)C)C)O
CACTVS 3.341	CC#C[C]1(O)CC[CH]2[CH]3CCC4=CC(=O)CCC4=C3[CH](C[C]12C)c5ccc(cc5)N(C)C
OpenEye OEToolkits 1.5.0	CC#C[C@@]1(CC[C@@H]2[C@@]1(C[C@@H](C3=C4CCC(=O)C=C4CC[C@@H]23)c5ccc(cc5)N(C)C)C)O
CACTVS 3.341	CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@H](C[C@]12C)c5ccc(cc5)N(C)C

Formula

C29 H35 N O2

Name

11-(4-DIMETHYLAMINO-PHENYL)-17-HYDROXY-13-METHYL-17-PROP-1-YNYL-1,2,6,7,8,11,12,13,14,15,16,17-DODEC AHYDRO-CYCLOPENTA[A]PHENANTHREN-3-ONE;
RU-486;
MIFEPRISTONE

PDB chain

2w8y Chain A Residue 1000 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	2w8y The X-Ray Structure of Ru486 Bound to the Progesterone Receptor in a Destabilized Agonistic Conformation.
Resolution	1.8 Å
Binding residue (original residue number in PDB)	L715 L718 N719 L721 G722 E723 Q725 W755 M756 M759 F794 L797 Y890 C891 M909
Binding residue (residue number reindexed from 1)	L33 L36 N37 L39 G40 E41 Q43 W73 M74 M77 F112 L115 Y208 C209 M227
Annotation score	1
Binding affinity	PDBbind-CN: -logKd/Ki=9.09,Ki=0.82nM BindingDB: IC50=0.300000nM,Ki=1.1nM,EC50=>10000nM

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:2w8y, PDBe:2w8y, PDBj:2w8y
PDBsum	2w8y
PubMed	19372222
UniProt	P06401\|PRGR_HUMAN Progesterone receptor (Gene Name=PGR)

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