Structure of PDB 8ftg Chain C Binding Site BS01

Receptor Information
>8ftg Chain C (length=117) Species: 9844 (Lama glama) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VQLVESGGGLVQAGGSLRLSCTASGRTGTIYSMAWFRQAPGKEREFLATV
GWSSGITYYMDSVKGRFTISRDKGKNTVYLQMDSLKPEDTAVYYCTATRA
YSVGYDYWGQGTQVTVS
Ligand information
Ligand IDCFF
InChIInChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
InChIKeyRYYVLZVUVIJVGH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Cn1cnc2N(C)C(=O)N(C)C(=O)c12
ACDLabs 10.04O=C2N(c1ncn(c1C(=O)N2C)C)C
OpenEye OEToolkits 1.5.0Cn1cnc2c1C(=O)N(C(=O)N2C)C
FormulaC8 H10 N4 O2
NameCAFFEINE;
3,7-DIHYDRO-1,3,7-TRIMETHYL-1H-PURINE-2,6-DIONE
ChEMBLCHEMBL113
DrugBankDB00201
ZINCZINC000000001084
PDB chain8ftg Chain D 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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PDB8ftg Molecular recognition requires dimerization of a VHH antibody.
Resolution1.13 Å
Binding residue
(original residue number in PDB)		Y34 A103 Y104
Binding residue
(residue number reindexed from 1)		Y31 A100 Y101
Annotation score3
External links