Structure of PDB 2ovm Chain A Binding Site BS02

Receptor Information
>2ovm Chain A (length=243) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QLIPPLINLLMSIEPDVIYAGHDNTKPDTSSSLLTSLNQLGERQLLSVVK
WSKSLPGFRNLHIDDQITLIQYSWMSLMVFGLGWRSYKHVSGQMLYFAPD
LILNEQRMKESSFYSLCLTMWQIPQEFVKLQVSQEEFLCMKVLLLLNTIP
LEGLRSQTQFEEMRSSYIRELIKAIGLRQKGVVSSSQRFYQLTKLLDNLH
DLVKQLHLYCLNTFIQSRAMSEVIAAQLPKILAGMVKPLLFHK
Ligand information
Ligand IDAS0
InChIInChI=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
InChIKeyGJMNAFGEUJBOCE-MEQIQULJSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C[C@]12C[C@@H](C3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@]2(COC)OC)c5ccc(cc5)\C=N\O
CACTVS 3.341COC[C@@]1(CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@H](C[C@]12C)c5ccc(cc5)\C=N\O)OC
ACDLabs 10.04O=C5C=C4C(=C3C(c1ccc(\C=N\O)cc1)CC2(C(CCC2(OC)COC)C3CC4)C)CC5
OpenEye OEToolkits 1.5.0CC12CC(C3=C4CCC(=O)C=C4CCC3C1CCC2(COC)OC)c5ccc(cc5)C=NO
CACTVS 3.341COC[C]1(CC[CH]2[CH]3CCC4=CC(=O)CCC4=C3[CH](C[C]12C)c5ccc(cc5)C=NO)OC
FormulaC28 H35 N O4
Name4-[(11BETA,17BETA)-17-METHOXY-17-(METHOXYMETHYL)-3-OXOESTRA-4,9-DIEN-11-YL]BENZALDEHYDE OXIME
ChEMBLCHEMBL267431
DrugBankDB06680
ZINCZINC000003936191
PDB chain2ovm Chain A Residue 101 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB2ovm A structural and in vitro characterization of asoprisnil: a selective progesterone receptor modulator.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		L718 N719 G722 E723 Q725 W755 M759 F794 L797 C891
Binding residue
(residue number reindexed from 1)		L37 N38 G41 E42 Q44 W74 M78 F113 L116 C210
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:2ovm, PDBe:2ovm, PDBj:2ovm
PDBsum2ovm
PubMed17356170
UniProtP06401|PRGR_HUMAN Progesterone receptor (Gene Name=PGR)

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