Structure of PDB 6op5 Chain B Binding Site BS01

Receptor Information
>6op5 Chain B (length=382) Species: 130404 (Piper methysticum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AQRAKGPATVLAIGTATPANVVYQTDYPDYYFRVTKSEHMTKLKNKFQRM
CDRSTIKKRYMVLTEELLEKNLSLCTYMEPSLDARQDILVPEVPKLGKEA
ADEAIAEWGRPKSEITHLIFCTTCGVDMPGADYQLTKLLGLRSSVRRTML
YQQGCFGGGTVLRLAKDLAENNAGARVLVVCSEITTAVNFRGPSDTHLDL
LVGLALFGDGAAAVIVGADPDPTLERPLFQIVSGAQTILPDSEGAINGHL
REVGLTIRLLKDVPGLVSMNIEKCLMEAFAPMGIHDWNSIFWIAHPGGPT
ILDQVEAKLGLKEEKLKSTRAVLREYGNMSSACVLFILDEVRKRSMEEGK
TTTGEGFDWGVLFGFGPGFTVETVVLHSMPIP
Ligand information
Ligand IDWCA
InChIInChI=1S/C30H42N7O18P3S/c1-30(2,25(42)28(43)33-10-9-20(39)32-11-12-59-21(40)8-5-17-3-6-18(38)7-4-17)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h3-8,15-16,19,23-25,29,38,41-42H,9-14H2,1-2H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/b8-5+/t19-,23-,24-,25+,29-/m1/s1
InChIKeyDMZOKBALNZWDKI-MATMFAIHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CC(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=Cc4ccc(cc4)O)O
CACTVS 3.385CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)/C=C/c4ccc(O)cc4
ACDLabs 12.01c12n(cnc1c(ncn2)N)C4OC(COP(OP(OCC(C(C(NCCC(NCCSC(\C=C\c3ccc(cc3)O)=O)=O)=O)O)(C)C)(O)=O)(=O)O)C(OP(O)(O)=O)C4O
OpenEye OEToolkits 1.9.2CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)/C=C/c4ccc(cc4)O)O
CACTVS 3.385CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[CH](O)C(=O)NCCC(=O)NCCSC(=O)C=Cc4ccc(O)cc4
FormulaC30 H42 N7 O18 P3 S
Namep-coumaroyl-CoA
ChEMBLCHEMBL250086
DrugBank
ZINCZINC000096014971
PDB chain6op5 Chain B Residue 801 [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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PDB6op5 The biosynthetic origin of psychoactive kavalactones in kava.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		M59 R62 V197 D208 V211 G212 L215 F216 P273 G306 G307 T309 I310
Binding residue
(residue number reindexed from 1)		M50 R53 V188 D199 V202 G203 L206 F207 P264 G297 G298 T300 I301
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0016746 acyltransferase activity
GO:0016747 acyltransferase activity, transferring groups other than amino-acyl groups
Biological Process
GO:0009058 biosynthetic process
GO:0030639 polyketide biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6op5, PDBe:6op5, PDBj:6op5
PDBsum6op5
PubMed31332312
UniProtA0A384E132

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