Structure of PDB 3kba Chain B Binding Site BS01

Receptor Information

>3kba Chain B (length=250) 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

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 B Residue 2 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

Global view

Local view

Structure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]

PDB	3kba Improving the developability profile of pyrrolidine progesterone receptor partial agonists.
Resolution	2.0 Å
Binding residue (original residue number in PDB)	L718 N719 L721 G722 M759 F778 F794 M801 L887 Y890 C891 T894 F905
Binding residue (residue number reindexed from 1)	L37 N38 L40 G41 M78 F97 F113 M120 L206 Y209 C210 T213 F224
Annotation score	1
Binding affinity	MOAD: 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)

[Back to BioLiP]