Structure of PDB 6mk2 Chain A Binding Site BS01

Receptor Information
>6mk2 Chain A (length=407) Species: 4142 (Coleus scutellarioides) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KIEVKDSTMIKPSAETPGGSLWLSNLDLLSPANYHTLSVHFYSHDGSDNF
FDAAGLKESLSRALVEFYPYAGGNRLEIDCNNEGLLLVEAECDGALDELG
DFAPRPELNLIPKVDYSRGISTYPLMVFQLTRFKCGGVALGVANEHHLSD
GVAALHFINTWAHLSRGAPAPTPLPHFDRSSLSARNPPQPQFSHAEYQPP
PTLENPLPHTDIAHSRFKLTRDQLNSLYSTFEVLAGHIWRSVCIARGLPE
GQETKLHIPFDGRGRLQLPPGFFGNAIFFATPIATCGEIESNSLNYAVRR
VSDGVSRLDEDYLRSSIDFLELQEDISKLAQGAHSFRCPNLWVISWVWLP
IYEPDFGWGKAVYMGPWAAPFEGKSYLLPNPEKDGSLFVSITLHKQHMER
FEKLFYE
Ligand information
Ligand IDJUV
InChIInChI=1S/C18H16O6/c19-14-6-1-12(2-7-14)5-10-17(21)24-16(18(22)23)11-13-3-8-15(20)9-4-13/h1-10,16,19-20H,11H2,(H,22,23)/b10-5+/t16-/m1/s1
InChIKeyLVPGCTXCBGXZHO-ZWIJEDICSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC(=O)[C@@H](Cc1ccc(O)cc1)OC(=O)/C=C/c2ccc(O)cc2
CACTVS 3.385OC(=O)[CH](Cc1ccc(O)cc1)OC(=O)C=Cc2ccc(O)cc2
OpenEye OEToolkits 2.0.6c1cc(ccc1CC(C(=O)O)OC(=O)C=Cc2ccc(cc2)O)O
OpenEye OEToolkits 2.0.6c1cc(ccc1C[C@H](C(=O)O)OC(=O)/C=C/c2ccc(cc2)O)O
ACDLabs 12.01c2cc([C@H]=[C@H]C(=O)OC(C(O)=O)Cc1ccc(cc1)O)ccc2O
FormulaC18 H16 O6
Name(2R)-3-(4-hydroxyphenyl)-2-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}propanoic acid;
4-coumaroyl-(R)-3-(4-hydroxyphenyl)lactate
ChEMBL
DrugBank
ZINCZINC000013526436
PDB chain6mk2 Chain A Residue 800 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6mk2 Independent evolution of rosmarinic acid biosynthesis in two sister families under the Lamiids clade of flowering plants.
Resolution3.35 Å
Binding residue
(original residue number in PDB)		T37 H152 G157 I299 F301 W368
Binding residue
(residue number reindexed from 1)		T36 H146 G151 I277 F279 W346
Annotation score3
Enzymatic activity
Enzyme Commision number 2.3.1.140: rosmarinate synthase.
Gene Ontology
Molecular Function
GO:0016746 acyltransferase activity
GO:0016747 acyltransferase activity, transferring groups other than amino-acyl groups
GO:0050266 rosmarinate synthase activity

View graph for
Molecular Function
External links
PDB RCSB:6mk2, PDBe:6mk2, PDBj:6mk2
PDBsum6mk2
PubMed31481469
UniProtA0PDV5|RAS_PLESU Rosmarinate synthase (Gene Name=RAS)

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