Structure of PDB 8t2g Chain A Binding Site BS02

Receptor Information
>8t2g Chain A (length=333) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
CFSQKVTSITKPILVNAIHSLFSEYFHREKVLNVADLGCAAGPNPFSVIL
TVKESLERKCKELNCQPAELQVYLNDLPGNDFNSLFKDLSGLRTCFVMGA
PGSFYGRLFPRSCLHLVHSCYSVHWLSQVPKGLTSKEGLPLNKGKINISK
TSPPVVEAAYLAQFKEDFTLLLKSRAEEMVQNGRMVLILNGRQASDPWGK
ESCYHWEVLAEAISEMVSQGLVDEEKLDSFNVPCYAPSQEEVQDIVDKVG
SFAVEHIETFTLPFANDQESDTRVKGEQLAKNIRSFTESIISYEFGKEIT
EKVYHKLTQIVVKDMASRPPTNTTVVVVLSRTM
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 A Residue 402 [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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PDB8t2g Yerba mate (Ilex paraguariensis) genome provides new insights into convergent evolution of caffeine biosynthesis
Resolution Å
Binding residue
(original residue number in PDB)		Y154 H157 W158 N223 H238 F319
Binding residue
(residue number reindexed from 1)		Y121 H124 W125 N190 H205 F286
Annotation score3
External links