Structure of PDB 4apu Chain B Binding Site BS01

Receptor Information

>4apu Chain B (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

A2K

InChI

InChI=1S/C35H37NO2/c1-3-21-18-31-29-14-12-25-17-27(37)13-15-28(25)32(29)30(19-35(31,2)33(21)34(38)24-10-11-24)23-8-6-22(7-9-23)26-5-4-16-36-20-26/h3-9,16-17,20-21,24,29-31,33H,1,10-15,18-19H2,2H3/t21-,29+,30-,31+,33-,35+/m1/s1

InChIKey

AUWGCRAJBXNPNU-WWVPXYRRSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.9.2	CC12CC(C3=C4CCC(=O)C=C4CCC3C1CC(C2C(=O)C5CC5)C=C)c6ccc(cc6)c7cccnc7
CACTVS 3.385	C[C]12C[CH](c3ccc(cc3)c4cccnc4)C5=C6CCC(=O)C=C6CC[CH]5[CH]1C[CH](C=C)[CH]2C(=O)C7CC7
CACTVS 3.385	C[C@]12C[C@H](c3ccc(cc3)c4cccnc4)C5=C6CCC(=O)C=C6CC[C@H]5[C@@H]1C[C@@H](C=C)[C@@H]2C(=O)C7CC7
ACDLabs 12.01	O=C(C1CC1)C6C(\C=C)CC7C3C(=C2C(=CC(=O)CC2)CC3)C(c5ccc(c4cccnc4)cc5)CC67C
OpenEye OEToolkits 1.9.2	C[C@]12C[C@@H](C3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1C[C@H]([C@@H]2C(=O)C5CC5)C=C)c6ccc(cc6)c7cccnc7

Formula

C35 H37 N O2

Name

(8S,11R,13S,14S,16S,17S)-17-cyclopropylcarbonyl-16-ethenyl-13-methyl-11-(4-pyridin-3-ylphenyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one

PDB chain

4apu Chain B Residue 1933 [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	4apu X-ray structures of progesterone receptor ligand binding domain in its agonist state reveal differing mechanisms for mixed profiles of 11 beta-substituted steroids.
Resolution	1.9 Å
Binding residue (original residue number in PDB)	N719 L721 Q725 W755 M756 M759 F778 Y890 C891 T894 F905 M909 V912 I913
Binding residue (residue number reindexed from 1)	N37 L39 Q43 W73 M74 M77 F96 Y208 C209 T212 F223 M227 V230 I231
Annotation score	1
Binding affinity	BindingDB: IC50=0.61nM,EC50=0.66nM

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:4apu, PDBe:4apu, PDBj:4apu
PDBsum	4apu
PubMed	22535964
UniProt	P06401\|PRGR_HUMAN Progesterone receptor (Gene Name=PGR)

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