Structure of PDB 6lyh Chain D Binding Site BS01

Receptor Information
>6lyh Chain D (length=358) Species: 261999 (Camellia sinensis var. assamica) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VKEVLFMNTGEGESSYVQNSSFTEKVASMAMPALENAVETLFSKDFHLFQ
AINAADLGCATGPNTFAVISTIKRMMEKKCRELNCQTLELQVYMNDLFGN
DFNTLFKGLSSKVNKCEEVSCYVMGVPGSFHGRLFPRNSLHLVHSSYSVH
WLTQAPKGLTSRELALNKGRIYISKTSPPVVREAYLSQFHEDFTMFLNAR
SQEVVPNGCMVLILRGRQSSDPSDMQSCFIWELLAIAIAELVSQGLIDED
KLDTFNIPCYFPSLEEVKDIVERDGSFTIDHMEGFELDSLQMQENDKWVR
GEKFAKIVRAFTEPIISNQFGHEIMDKLYDKFTHIVVSDLEAKLPKTTSI
ILVLSKIV
Ligand information
Ligand IDSAH
InChIInChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1
InChIKeyZJUKTBDSGOFHSH-WFMPWKQPSA-N
SMILES
SoftwareSMILES
CACTVS 3.341N[CH](CCSC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)C(O)=O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CSCCC(C(=O)O)N)O)O)N
CACTVS 3.341N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)C(O)=O
ACDLabs 10.04O=C(O)C(N)CCSCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[C@@H](C(=O)O)N)O)O)N
FormulaC14 H20 N6 O5 S
NameS-ADENOSYL-L-HOMOCYSTEINE
ChEMBLCHEMBL418052
DrugBankDB01752
ZINCZINC000004228232
PDB chain6lyh Chain D Residue 501 [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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PDB6lyh Identification and characterization of N9-methyltransferase involved in converting caffeine into non-stimulatory theacrine in tea.
Resolution3.15 Å
Binding residue
(original residue number in PDB)		L13 M15 Y24 T31 G66 A68 N72 D104 L105 S139 F140 H141 S158 W161
Binding residue
(residue number reindexed from 1)		L5 M7 Y16 T23 G58 A60 N64 D96 L97 S129 F130 H131 S148 W151
Annotation score5
Enzymatic activity
Enzyme Commision number 2.1.1.160: caffeine synthase.
Gene Ontology
Molecular Function
GO:0008168 methyltransferase activity

View graph for
Molecular Function
External links
PDB RCSB:6lyh, PDBe:6lyh, PDBj:6lyh
PDBsum6lyh
PubMed32193380
UniProtQ9FZN8|TCS1_CAMSI 3,7-dimethylxanthine N-methyltransferase TCS1 (Gene Name=TCS1)

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