Structure of PDB 3d90 Chain A Binding Site BS01

Receptor Information

>3d90 Chain A (length=247) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

QLIPPLINLLMSIEPDVIYAGHDNPDTSSSLLTSLNQLGERQLLSVVKWS
KSLPGFRNLHIDDQITLIQYSWMSLMVFGLGWRSYKHVSGQMLYFAPDLI
LNEQRMKESSFYSLCLTMWQIPQEFVKLQVSQEEFLCMKVLLLLNTIPLE
GLRSQTQFEEMRSSYIRELIKAIGLRQGVVSSSQRFYQLTKLLDNLHDLV
KQLHLYCLNTFIQSRALSVEFPEMMSEVIAAQLPKILAGMVKPLLFH

Ligand information

Ligand ID

NOG

InChI

InChI=1S/C21H28O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,13,16-19,23H,3,5-12H2,1H3/t16-,17+,18+,19-,20-,21-/m0/s1

InChIKey

WWYNJERNGUHSAO-XUDSTZEESA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.5.0	CCC12CCC3C(C1CCC2(C#C)O)CCC4=CC(=O)CCC34
ACDLabs 10.04	O=C4C=C3C(C2CCC1(C(CCC1(C#C)O)C2CC3)CC)CC4
CACTVS 3.341	CC[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CC[C@@]2(O)C#C
OpenEye OEToolkits 1.5.0	CC[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=CC(=O)CC[C@H]34
CACTVS 3.341	CC[C]12CC[CH]3[CH](CCC4=CC(=O)CC[CH]34)[CH]1CC[C]2(O)C#C

Formula

C21 H28 O2

Name

13-BETA-ETHYL-17-ALPHA-ETHYNYL-17-BETA-HYDROXYGON-4-EN-3-ONE;
NORGESTREL

PDB chain

3d90 Chain A Residue 1001 [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	3d90 Met909 plays a key role in the activation of the progesterone receptor and also in the high potency of 13-ethyl progestins
Resolution	2.26 Å
Binding residue (original residue number in PDB)	L718 N719 L721 Q725 M756 M759 F778 Y890 C891
Binding residue (residue number reindexed from 1)	L35 N36 L38 Q42 M73 M76 F95 Y206 C207
Annotation score	1

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:3d90, PDBe:3d90, PDBj:3d90
PDBsum	3d90
PubMed	19289570
UniProt	P06401\|PRGR_HUMAN Progesterone receptor (Gene Name=PGR)

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