Structure of PDB 3t0x Chain B Binding Site BS01

Receptor Information
>3t0x Chain B (length=109) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QPVLTQSPSVSGTPGQKVTIFCSGSSSNVEDNSVYWYQQFPGTTPKVLIY
NDDRRPSGVPDRFSGSKSGTSASLAISGLRSEDEADYYCLSWDDSLNGWV
FGGGTKVTV
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 chain3t0x Chain A Residue 201 [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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PDB3t0x A variable light domain fluorogen activating protein homodimerizes to activate dimethylindole red.
Resolution1.96 Å
Binding residue
(original residue number in PDB)		Y34 Y49 W96
Binding residue
(residue number reindexed from 1)		Y35 Y50 W99
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.00,Kd=10nM
External links