Structure of PDB 3kba Chain A Binding Site BS01

Receptor Information

>3kba 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]

QLIPPLINLLMSIEPDVIYAGHDTSSSLLTSLNQLGERQLLSVVKWSKSL
PGFRNLHIDDQITLIQYSWMSLMVFGLGWRSYKHVSGQMLYFAPDLILNE
QRMKEFYSLCLTMWQIPQEFVKLQVSQEEFLCMKVLLLLNTIPLEGLRSQ
TQFEEMRSSYIRELIKAIGLRKGVVSSSQRFYQLTKLLDNLHDLVKQLHL
YCLNTFIQSRALSVEFPEMMSEVIAAQLPKILAGMVKPLLFHK

Ligand information

Ligand ID

WOW

InChI

InChI=1S/C20H22ClN3O2S/c1-15-5-3-4-6-17(15)13-24(18-8-7-16(12-22)20(21)11-18)19-9-10-23(14-19)27(2,25)26/h3-8,11,19H,9-10,13-14H2,1-2H3/t19-/m0/s1

InChIKey

OTRAFCFYTZJLKH-IBGZPJMESA-N

SMILES

Software	SMILES
CACTVS 3.352	Cc1ccccc1CN([CH]2CCN(C2)[S](C)(=O)=O)c3ccc(C#N)c(Cl)c3
OpenEye OEToolkits 1.7.0	Cc1ccccc1CN(c2ccc(c(c2)Cl)C#N)[C@H]3CC[N@@](C3)S(=O)(=O)C
CACTVS 3.352	Cc1ccccc1CN([C@H]2CCN(C2)[S](C)(=O)=O)c3ccc(C#N)c(Cl)c3
OpenEye OEToolkits 1.7.0	Cc1ccccc1CN(c2ccc(c(c2)Cl)C#N)C3CCN(C3)S(=O)(=O)C
ACDLabs 11.02	O=S(=O)(N3CCC(N(c1ccc(C#N)c(Cl)c1)Cc2ccccc2C)C3)C

Formula

C20 H22 Cl N3 O2 S

Name

2-chloro-4-{(2-methylbenzyl)[(3S)-1-(methylsulfonyl)pyrrolidin-3-yl]amino}benzonitrile

PDB chain

3kba Chain A Residue 1 [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	3kba Improving the developability profile of pyrrolidine progesterone receptor partial agonists.
Resolution	2.0 Å
Binding residue (original residue number in PDB)	L715 L718 N719 L721 M759 V760 F778 F794 M801 L887 Y890 C891 F905
Binding residue (residue number reindexed from 1)	L29 L32 N33 L35 M73 V74 F92 F106 M113 L198 Y201 C202 F216
Annotation score	1
Binding affinity	MOAD: ic50=16nM PDBbind-CN: -logKd/Ki=7.80,IC50=16nM BindingDB: IC50=16nM,EC50=25nM

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:3kba, PDBe:3kba, PDBj:3kba
PDBsum	3kba
PubMed	19926282
UniProt	P06401\|PRGR_HUMAN Progesterone receptor (Gene Name=PGR)

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