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Structure of PDB 6czi Chain B Binding Site BS01

Receptor Information
>6czi Chain B (length=109) Species: 32630 (synthetic construct) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SRAAQLLPGTWQVTMTNEDGQTSQGQWHFQPRSPYTLDIVAQGTISDGRP
ITGYGKATVKTDDTLHANLTYPSLGNIKAQGQITYDSPTQFTWNSTTSDG
KKLTGTLQR
Ligand information
Ligand ID38E
InChIInChI=1S/C12H10F2N2O2/c1-6-15-10(12(18)16(6)2)5-7-3-8(13)11(17)9(14)4-7/h3-5,17H,1-2H3/b10-5-
InChIKeyZDDIJYXDUBFLID-YHYXMXQVSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C1C(\N=C(N1C)C)=C\c2cc(F)c(O)c(F)c2
CACTVS 3.385CN1C(=NC(=Cc2cc(F)c(O)c(F)c2)C1=O)C
OpenEye OEToolkits 1.9.2CC1=NC(=Cc2cc(c(c(c2)F)O)F)C(=O)N1C
OpenEye OEToolkits 1.9.2CC1=N/C(=C\c2cc(c(c(c2)F)O)F)/C(=O)N1C
CACTVS 3.385CN1C(=NC(=C/c2cc(F)c(O)c(F)c2)\C1=O)C
FormulaC12 H10 F2 N2 O2
Name(5Z)-5-(3,5-difluoro-4-hydroxybenzylidene)-2,3-dimethyl-3,5-dihydro-4H-imidazol-4-one
ChEMBL
DrugBank
ZINCZINC000098208407
PDB chain6czi Chain B 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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PDB6czi De novo design of a fluorescence-activating beta-barrel.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		V14 M16 N18 S24 Q25 Q27 W28 I46 I52 Y72 L104
Binding residue
(residue number reindexed from 1)		V13 M15 N17 S23 Q24 Q26 W27 I45 I51 Y71 L103
Annotation score1
Binding affinityMOAD: Kd=0.56uM
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