Structure of PDB 5j74 Chain A Binding Site BS01

Receptor Information

>5j74 Chain A (length=231) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

VQLVESEAEVKKPGSSVKVSCKASGGTFSSYAISWVRQAPGQGLEWMGGT
IPIFGTADYAQEFQGRVTITTDESTSTAYMELSGLRSEDTAVYYCVLLGT
TMVTGHYFDYWGQGTLVTVNFMLTQPPSASGTPGQSVTISCSGSGSNIGN
NKVNWYQQLPGTAPKLLIYSNNQRPSGVPDRFSGSKSGTSASLAISGLQS
EDEADYYCAAWDDGLSGYVFGTGTKLTVLAA

Ligand information

Ligand ID

6GN

InChI

InChI=1S/C33H43N5O7S2/c34-14-20-44-22-23-45-21-16-36-32(40)12-11-31(39)35-15-5-17-37-19-13-26(27-7-1-2-8-28(27)37)25-33-38(18-6-24-47(41,42)43)29-9-3-4-10-30(29)46-33/h1-4,7-10,13,19H,5-6,11-12,14-18,20-25,34H2,(H-2,35,36,39,40,41,42,43)/p+2

InChIKey

WTDQEZATLRLHFH-UHFFFAOYSA-P

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.4	c1ccc2c(c1)c(cc[n+]2CCCNC(=O)CCC(=O)NCCOCCOCCN)Cc3[n+](c4ccccc4s3)CCCS(=O)(=O)O
ACDLabs 12.01	C(N)COCCOCCNC(=O)CCC(NCCC[n+]3ccc(Cc2[n+](c1c(cccc1)s2)CCCS(O)(=O)=O)c4c3cccc4)=O
CACTVS 3.385	NCCOCCOCCNC(=O)CCC(=O)NCCC[n+]1ccc(Cc2sc3ccccc3[n+]2CCC[S](O)(=O)=O)c4ccccc14

Formula

C33 H45 N5 O7 S2

Name

1-(17-amino-5,8-dioxo-12,15-dioxa-4,9-diazaheptadecan-1-yl)-4-{[3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methyl}quinolin-1-ium

PDB chain

5j74 Chain A Residue 302 [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	5j74 Discovery of Small-Molecule Nonfluorescent Inhibitors of Fluorogen-Fluorogen Activating Protein Binding Pair.
Resolution	2.7 Å
Binding residue (original residue number in PDB)	S35 W47 L99 Y108 K175 Y179 W234 Y241
Binding residue (residue number reindexed from 1)	S34 W46 L98 Y107 K152 Y156 W211 Y218
Annotation score	1
Binding affinity	PDBbind-CN: -logKd/Ki=8.72,Kd=1.9nM

External links

PDB	RCSB:5j74, PDBe:5j74, PDBj:5j74
PDBsum	5j74
PubMed	26442911

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