Structure of PDB 5l7e Chain A Binding Site BS02

Receptor Information

>5l7e 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]

SPVMVLENIEPEIVYAGYDSSKPDTAENLLSTLNRLAGKQMIQVVKWAKV
LPGFKNLPLEDQITLIQYSWMSLLSFALSWRSYKHTNSQFLYFAPDLVFN
EEKMHQSAMYELCQGMHQISLQFVRLQLTFEEYTIMKVLLLLSTIPKDGL
KSQAAFEEMRTNYIKELRKMVTKSQSWQRFYQLTKLLDSMHDLVSDLLEF
CFYTFRESHALKVEFPAMLVEIISDQLPKVESGNAKPLYFHRK

Ligand information

Ligand ID

6Q0

InChI

InChI=1S/C18H18N2O3S/c1-13-18(14(2)23-20-13)16-10-8-15(9-11-16)12-19-24(21,22)17-6-4-3-5-7-17/h3-11,19H,12H2,1-2H3

InChIKey

RZFYAEOEPOUGRI-UHFFFAOYSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.5	Cc1c(c(on1)C)c2ccc(cc2)CNS(=O)(=O)c3ccccc3
CACTVS 3.385	Cc1onc(C)c1c2ccc(CN[S](=O)(=O)c3ccccc3)cc2

Formula

C18 H18 N2 O3 S

Name

~{N}-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]benzenesulfonamide

PDB chain

5l7e Chain A Residue 1106 [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	5l7e Structure-Based Drug Design of Mineralocorticoid Receptor Antagonists to Explore Oxosteroid Receptor Selectivity.
Resolution	1.86 Å
Binding residue (original residue number in PDB)	L769 N770 L772 A773 Q776 W806 M807 L810 S811 M845 M852 F941 C942
Binding residue (residue number reindexed from 1)	L33 N34 L36 A37 Q40 W70 M71 L74 S75 M109 M116 F200 C201
Annotation score	1
Binding affinity	MOAD: Ki=0.25uM PDBbind-CN: -logKd/Ki=6.60,Ki=0.25uM

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:5l7e, PDBe:5l7e, PDBj:5l7e
PDBsum	5l7e
PubMed	27897427
UniProt	P08235\|MCR_HUMAN Mineralocorticoid receptor (Gene Name=NR3C2)

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