Structure of PDB 3hq5 Chain A Binding Site BS01

Receptor Information

>3hq5 Chain A (length=246) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

QLIPPLINLLMSIEPDVIYAGHDNDTSSSLLTSLNQLGERQLLSVVKWSK
SLPGFRNLHIDDQITLIQYSWMSLMVFGLGWRSYKHVSGQMLYFAPDLIL
NEQRKESSFYSLCLTMWQIPQEFVKLQVSQEEFLCMKVLLLLNTIPLEGL
RSQTQFEEMRSSYIRELIKAIGLRKGVVSSSQRFYQLTKLLDNLHDLVKQ
LHLYCLNTFIQSRALSVEFPEMMSEVIAAQLPKILAGMVKPLLFHK

Ligand information

Ligand ID

GKK

InChI

InChI=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

InChIKey

HMOAZJHSXXENHE-KRWDZBQOSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.5.0	CN1CCC(C1)N(Cc2ccccc2C(F)(F)F)c3ccc(c(c3)Cl)C#N
OpenEye OEToolkits 1.5.0	C[N@]1CC[C@@H](C1)N(Cc2ccccc2C(F)(F)F)c3ccc(c(c3)Cl)C#N
CACTVS 3.341	CN1CC[CH](C1)N(Cc2ccccc2C(F)(F)F)c3ccc(C#N)c(Cl)c3
ACDLabs 10.04	FC(F)(F)c1c(cccc1)CN(c2ccc(C#N)c(Cl)c2)C3CCN(C)C3
CACTVS 3.341	CN1CC[C@@H](C1)N(Cc2ccccc2C(F)(F)F)c3ccc(C#N)c(Cl)c3

Formula

C20 H19 Cl F3 N3

Name

2-chloro-4-{[(3S)-1-methylpyrrolidin-3-yl][2-(trifluoromethyl)benzyl]amino}benzonitrile

PDB chain

3hq5 Chain A Residue 934 [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	3hq5 Rational design of orally-active, pyrrolidine-based progesterone receptor partial agonists.
Resolution	2.1 Å
Binding residue (original residue number in PDB)	L718 N719 M756 M759 L763 F778 F794 M801 L887 Y890 C891 F905
Binding residue (residue number reindexed from 1)	L34 N35 M72 M75 L79 F94 F109 M116 L201 Y204 C205 F219
Annotation score	1
Binding affinity	MOAD: ic50=16nM PDBbind-CN: -logKd/Ki=7.80,IC50=16nM BindingDB: IC50=16nM,EC50=9nM

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:3hq5, PDBe:3hq5, PDBj:3hq5
PDBsum	3hq5
PubMed	19595590
UniProt	P06401\|PRGR_HUMAN Progesterone receptor (Gene Name=PGR)

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