Structure of PDB 8t2g Chain B Binding Site BS01

Receptor Information
>8t2g Chain B (length=330) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FSQKVTSITKPILVNAIHSLFSEYFHREKVLNVADLGCAAGPNPFSVILT
VKESLERKCKELNCQPAELQVYLNDLPGNDFNSLFKDLSGVLRTCFVMGA
PGSFYGRLFPRSCLHLVHSCYSVHWLSQVPKGLTGLPLNKGKINISKTSP
PVVEAAYLAQFKEDFTLLLKSRAEEMVQNGRMVLILNGRQASDPWGKESC
YHWEVLAEAISEMVSQGLVDEEKLDSFNVPCYAPSQEEVQDIVDKVGSFA
VEHIETFTLPFANDQESDTRVKGEQLAKNIRSFTESIISYEFGKEITEKV
YHKLTQIVVKDMASRPPTNTTVVVVLSRTM
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 chain8t2g Chain B Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8t2g Yerba mate (Ilex paraguariensis) genome provides new insights into convergent evolution of caffeine biosynthesis
Resolution Å
Binding residue
(original residue number in PDB)		F26 Y154 H157 N223 H238 F319 N355
Binding residue
(residue number reindexed from 1)		F1 Y121 H124 N187 H202 F283 N319
Annotation score3
External links