Structure of PDB 8tnb Chain B Binding Site BS01

Receptor Information
>8tnb Chain B (length=147) Species: 32630 (synthetic construct) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SDAQEILSRLNSVLEAAWKTILNLASATDAAEKAYKEGREEDLATYLDQA
ASYQSQVDQYAVETVRLLAELKKVFPDEEADRALQIAEKLLKTVQEASKT
LDTAVAAAANGDEETFAKAFNQFVSLGNQADTLFTQLQRTLTNLNKK
Ligand information
Ligand IDIQM
InChIInChI=1S/C17H15FN2O2/c1-20-9-10-2-4-11(5-3-10)15-7-12-6-13(18)8-14(17(19)21)16(12)22-15/h2-8,20H,9H2,1H3,(H2,19,21)
InChIKeyROBJKLPZIPNAMV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CNCc1ccc(cc1)c2cc3cc(cc(c3o2)C(=O)N)F
ACDLabs 12.01NC(=O)c1cc(F)cc2cc(oc12)c1ccc(CNC)cc1
CACTVS 3.385CNCc1ccc(cc1)c2oc3c(cc(F)cc3C(N)=O)c2
FormulaC17 H15 F N2 O2
Name5-fluoro-2-{4-[(methylamino)methyl]phenyl}-1-benzofuran-7-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain8tnb 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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PDB8tnb De novo design of drug-binding proteins with predictable binding energy and specificity.
Resolution1.4 Å
Binding residue
(original residue number in PDB)		I21 A25 D29 Q54 V94 G127 A130 D131 F134
Binding residue
(residue number reindexed from 1)		I21 A25 D29 Q54 V94 G127 A130 D131 F134
Annotation score1
External links