Structure of PDB 6czh Chain B Binding Site BS01

Receptor Information
>6czh Chain B (length=110) Species: 32630 (synthetic construct) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MSRAAQLLPGTWQVTMTNEDGQTSQGQMHFQPRSPYTLDIVAQGTISDGR
PITGYGKVTVKTDDTLHVNITYPSLGNIKVQGQITMDSPTQATWNSTTSD
GKKLTGTLQR
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 chain6czh Chain B Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6czh De novo design of a fluorescence-activating beta-barrel.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		N18 S24 Q25 M28 I46 I52 Y72 L75 L104
Binding residue
(residue number reindexed from 1)		N18 S24 Q25 M28 I46 I52 Y72 L75 L104
Annotation score1
External links