Structure of PDB 3t0w Chain A Binding Site BS01

Receptor Information
>3t0w Chain A (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 IDDIW
InChIInChI=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
InChIKeyNTABMUJQZABQGD-UHFFFAOYSA-O
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC1(c2ccccc2N(C1=CC=Cc3cc[n+](c4c3cccc4)CCCS(=O)(=O)O)C)C
CACTVS 3.370CN1c2ccccc2C(C)(C)C1=CC=Cc3cc[n+](CCC[S](O)(=O)=O)c4ccccc34
OpenEye OEToolkits 1.7.6CC\1(c2ccccc2N(/C1=C/C=C/c3cc[n+](c4c3cccc4)CCCS(=O)(=O)O)C)C
CACTVS 3.370CN\1c2ccccc2C(C)(C)C\1=C\C=C\c3cc[n+](CCC[S](O)(=O)=O)c4ccccc34
ACDLabs 12.01O=S(=O)(O)CCC[n+]2c1c(cccc1)c(cc2)\C=C\C=C4\N(c3ccccc3C4(C)C)C
FormulaC26 H29 N2 O3 S
Name1-(3-sulfopropyl)-4-[(1E,3E)-3-(1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene)prop-1-en-1-yl]quinolinium
ChEMBL
DrugBank
ZINCZINC000096094840
PDB chain3t0w Chain A Residue 204 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB3t0w A variable light domain fluorogen activating protein homodimerizes to activate dimethylindole red.
Resolution1.501 Å
Binding residue
(original residue number in PDB)		Y34 V46 Y49 S55 S56 L89 W96 F98
Binding residue
(residue number reindexed from 1)		Y35 V47 Y50 S56 S57 L90 W99 F101
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.30,Kd=50nM
External links