Structure of PDB 1sui Chain A Binding Site BS03

Receptor Information
>1sui Chain A (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 IDFRE
InChIInChI=1S/C31H44N7O20P3S/c1-31(2,26(44)29(45)34-7-6-20(40)33-8-9-62-21(41)5-4-16-10-17(39)23(42)18(11-16)53-3)13-55-61(51,52)58-60(49,50)54-12-19-25(57-59(46,47)48)24(43)30(56-19)38-15-37-22-27(32)35-14-36-28(22)38/h4-5,10-11,14-15,19,24-26,30,39,42-44H,6-9,12-13H2,1-3H3,(H,33,40)(H,34,45)(H,49,50)(H,51,52)(H2,32,35,36)(H2,46,47,48)/b5-4+/t19-,24-,25-,26+,30-/m1/s1
InChIKeyILSPFIPSQSFPCN-VYBUCKLUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)C=Cc4cc(c(c(c4)OC)O)O)O
ACDLabs 10.04O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O)\C=C\c4cc(O)c(O)c(OC)c4
OpenEye OEToolkits 1.5.0CC(C)(CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)\C=C\c4cc(c(c(c4)OC)O)O)O
CACTVS 3.341COc1cc(C=CC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O[P](O)(O)=O)n3cnc4c(N)ncnc34)cc(O)c1O
CACTVS 3.341COc1cc(\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](O)(=O)O[P@](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O[P](O)(O)=O)n3cnc4c(N)ncnc34)cc(O)c1O
FormulaC31 H44 N7 O20 P3 S
NameFERULOYL COENZYME A
ChEMBL
DrugBankDB03923
ZINCZINC000169621243
PDB chain1sui Chain A Residue 306 [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)		K21 I60 D163 N190 W193 N194
Binding residue
(residue number reindexed from 1)		K1 I40 D143 N170 W173 N174
Annotation score3
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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