Structure of PDB 3hq5 Chain B Binding Site BS01

Receptor Information
>3hq5 Chain B (length=251) 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
DLVKQLHLYCLNTFIQSRALSVEFPEMMSEVIAAQLPKILAGMVKPLLFH
K
Ligand information
Ligand IDGKK
InChIInChI=1S/C20H19ClF3N3/c1-26-9-8-17(13-26)27(16-7-6-14(11-25)19(21)10-16)12-15-4-2-3-5-18(15)20(22,23)24/h2-7,10,17H,8-9,12-13H2,1H3/t17-/m0/s1
InChIKeyHMOAZJHSXXENHE-KRWDZBQOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CN1CCC(C1)N(Cc2ccccc2C(F)(F)F)c3ccc(c(c3)Cl)C#N
OpenEye OEToolkits 1.5.0C[N@]1CC[C@@H](C1)N(Cc2ccccc2C(F)(F)F)c3ccc(c(c3)Cl)C#N
CACTVS 3.341CN1CC[CH](C1)N(Cc2ccccc2C(F)(F)F)c3ccc(C#N)c(Cl)c3
ACDLabs 10.04FC(F)(F)c1c(cccc1)CN(c2ccc(C#N)c(Cl)c2)C3CCN(C)C3
CACTVS 3.341CN1CC[C@@H](C1)N(Cc2ccccc2C(F)(F)F)c3ccc(C#N)c(Cl)c3
FormulaC20 H19 Cl F3 N3
Name2-chloro-4-{[(3S)-1-methylpyrrolidin-3-yl][2-(trifluoromethyl)benzyl]amino}benzonitrile
ChEMBLCHEMBL558664
DrugBank
ZINCZINC000043066029
PDB chain3hq5 Chain B Residue 2 [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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PDB3hq5 Rational design of orally-active, pyrrolidine-based progesterone receptor partial agonists.
Resolution2.1 Å
Binding residue
(original residue number in PDB)
L718 N719 L721 Q725 M756 M759 F778 M801 L887 Y890 C891 F905
Binding residue
(residue number reindexed from 1)
L37 N38 L40 Q44 M75 M78 F97 M120 L206 Y209 C210 F224
Annotation score1
Binding affinityMOAD: ic50=16nM
BindingDB: IC50=16nM,EC50=9nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:3hq5, PDBe:3hq5, PDBj:3hq5
PDBsum3hq5
PubMed19595590
UniProtP06401|PRGR_HUMAN Progesterone receptor (Gene Name=PGR)

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