Structure of PDB 1sui Chain D Binding Site BS02

Receptor Information
>1sui Chain D (length=227) Species: 3879 (Medicago sativa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KSLLQSDALYQYILETSVFPREHEAMKELREVTAKHPWNIMTTSADEGQF
LSMLLKLINAKNTMEIGVYTGYSLLATALAIPEDGKILAMDINKENYELG
LPVIKKAGVDHKIDFREGPALPVLDEMIKDEKNHGSYDFIFVDADKDNYL
NYHKRLIDLVKVGGVIGYDNTLWNGSVVAPPDAPLRKYVRYYRDFVLELN
KALAVDPRIEICMLPVGDGITICRRIK
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 chain1sui Chain D Residue 304 [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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PDB1sui Crystal Structures of Alfalfa Caffeoyl Coenzyme A 3-O-Methyltransferase
Resolution2.7 Å
Binding residue
(original residue number in PDB)		M61 T63 V88 S93 D111 I112 D163 A164 D165 Y172
Binding residue
(residue number reindexed from 1)		M41 T43 V68 S73 D91 I92 D143 A144 D145 Y152
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) D163 K166 D189 N190
Catalytic site (residue number reindexed from 1) D143 K146 D169 N170
Enzyme Commision number 2.1.1.104: caffeoyl-CoA O-methyltransferase.
Gene Ontology
Molecular Function
GO:0008168 methyltransferase activity
GO:0008171 O-methyltransferase activity
GO:0008757 S-adenosylmethionine-dependent methyltransferase activity
GO:0042409 caffeoyl-CoA O-methyltransferase activity
GO:0046872 metal ion binding
Biological Process
GO:0009699 phenylpropanoid biosynthetic process
GO:0009809 lignin biosynthetic process
GO:0032259 methylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1sui, PDBe:1sui, PDBj:1sui
PDBsum1sui
PubMed15734921
UniProtQ40313|CAMT_MEDSA Caffeoyl-CoA O-methyltransferase (Gene Name=CCOMT)

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