Structure of PDB 6lpv Chain A Binding Site BS01

Receptor Information
>6lpv Chain A (length=434) Species: 3702 (Arabidopsis thaliana) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PITFRKSYTIVPAEPTWSGRFPLAEWDQVGTITHIPTLYFYDKPSESFQG
NVVEILKTSLSRVLVHFYPMAGRLRWLPRGRFELNCNAEGVEFIEAESEG
KLSDFKDFSPTPEFENLMPQVNYKNPIETIPLFLAQVTKFKCGGISLSVN
VSHAIVDGQSALHLISEWGRLARGEPLETVPFLDRKILWAGEPLPPFVSP
PKFDHKEFDQPPFLIGETDNVEERKKKTIVVMLPLSTSQLQKLRSKANGS
KHSDPAKGFTRYETVTGHVWRCACKARGHSPEQPTALGICIDTRSRMEPP
LPRGYFGNATLDVVAASTSGELISNELGFAASLISKAIKNVTNEYVMIGI
EYLKNQKDLKKFQDLYGNPNLGVVSWLTLPMYGLDFGWGKEFYTGPGGDS
LILPDQNEDGSVILATCLQVAHMEAFKKHFYEDI
Ligand information
Ligand IDCOA
InChIInChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14-,15-,16+,20-/m1/s1
InChIKeyRGJOEKWQDUBAIZ-IBOSZNHHSA-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)NCCS)O
CACTVS 3.341CC(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)NCCS
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@H](C(=O)NCCC(=O)NCCS)O
CACTVS 3.341CC(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)NCCS
ACDLabs 10.04O=C(NCCS)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O
FormulaC21 H36 N7 O16 P3 S
NameCOENZYME A
ChEMBLCHEMBL1213327
DrugBankDB01992
ZINCZINC000008551087
PDB chain6lpv Chain A 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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PDB6lpv Structural and Biochemical Insights Into Two BAHD Acyltransferases ( At SHT and At SDT) Involved in Phenolamide Biosynthesis.
Resolution2.297 Å
Binding residue
(original residue number in PDB)		G160 T262 R263 I293 R298 S387 T390
Binding residue
(residue number reindexed from 1)		G158 T260 R261 I291 R296 S375 T378
Annotation score4
Enzymatic activity
Enzyme Commision number 2.3.1.-
Gene Ontology
Molecular Function
GO:0016410 N-acyltransferase activity
GO:0016746 acyltransferase activity
GO:0080072 spermidine:sinapoyl CoA N-acyltransferase activity
GO:0080073 spermidine:coumaroyl CoA N-acyltransferase activity
GO:0080074 spermidine:caffeoyl CoA N-acyltransferase activity
GO:0080075 spermidine:feruloyl CoA N-acyltransferase activity
Biological Process
GO:0009555 pollen development
GO:0010584 pollen exine formation
GO:0080088 spermidine hydroxycinnamate conjugate biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6lpv, PDBe:6lpv, PDBj:6lpv
PDBsum6lpv
PubMed33519864
UniProtO64470|SHT_ARATH Spermidine hydroxycinnamoyl transferase (Gene Name=SHT)

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