Structure of PDB 3t0w Chain B Binding Site BS01

Receptor Information

>3t0w Chain B (length=111) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

QPVLTQSPSVSGTPGQKVTIFCSGSSSNVEDNSVYWYQQFPGTTPKVLIY
NDDRRSSGVPDRFSGSKSGTSASLAISGLRSEDEADYYCLSWDDSLNGWV
FGGGTKVTVLD

Ligand information

Ligand ID

DIW

InChI

InChI=1S/C26H28N2O3S/c1-26(2)22-12-5-7-14-24(22)27(3)25(26)15-8-10-20-16-18-28(17-9-19-32(29,30)31)23-13-6-4-11-21(20)23/h4-8,10-16,18H,9,17,19H2,1-3H3/p+1

InChIKey

NTABMUJQZABQGD-UHFFFAOYSA-O

SMILES

Software	SMILES
OpenEye OEToolkits 1.7.6	CC1(c2ccccc2N(C1=CC=Cc3cc[n+](c4c3cccc4)CCCS(=O)(=O)O)C)C
CACTVS 3.370	CN1c2ccccc2C(C)(C)C1=CC=Cc3cc[n+](CCC[S](O)(=O)=O)c4ccccc34
OpenEye OEToolkits 1.7.6	CC\1(c2ccccc2N(/C1=C/C=C/c3cc[n+](c4c3cccc4)CCCS(=O)(=O)O)C)C
CACTVS 3.370	CN\1c2ccccc2C(C)(C)C\1=C\C=C\c3cc[n+](CCC[S](O)(=O)=O)c4ccccc34
ACDLabs 12.01	O=S(=O)(O)CCC[n+]2c1c(cccc1)c(cc2)\C=C\C=C4\N(c3ccccc3C4(C)C)C

Formula

C26 H29 N2 O3 S

Name

1-(3-sulfopropyl)-4-[(1E,3E)-3-(1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene)prop-1-en-1-yl]quinolinium

PDB chain

3t0w Chain A Residue 204 [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	3t0w A variable light domain fluorogen activating protein homodimerizes to activate dimethylindole red.
Resolution	1.501 Å
Binding residue (original residue number in PDB)	Y34 Y49 R53 W96
Binding residue (residue number reindexed from 1)	Y35 Y50 R54 W99
Annotation score	1

External links

PDB	RCSB:3t0w, PDBe:3t0w, PDBj:3t0w
PDBsum	3t0w
PubMed	22390683

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