Structure of PDB 5kjt Chain A Binding Site BS01

Receptor Information
>5kjt Chain A (length=431) Species: 3702 (Arabidopsis thaliana) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKINIRDSTMVRPATETPITNLWNSNVDLVIPRFHTPSVYFYRPTGASNF
FDPQVMKEALSKALVPFYPMAGRLKRDDDGRIEIDCNGAGVLFVVADTPS
VIDDFGDFAPTLNLRQLIPEVDHSAGIHSFPLLVLQVTFFKCGGASLGVG
MQHHAADGFSGLHFINTWSDMARGLDLTIPPFIDRTLLRARDPPQPAFHH
VEYQPAPSMKIPLDPSKSGPENTTVSIFKLTRDQLVALKAKSKEDGNTVS
YSSYEMLAGHVWRSVGKARGLPNDQETKLYIATDGRSRLRPQLPPGYFGN
VIFTATPLAVAGDLLSKPTWYAAGQIHDFLVRMDDNYLRSALDYLEMQPD
LSALVRGAHTYKCPNLGITSWVRLPIYDADFGWGRPIFMGPGGIPYEGLS
FVLPSPTNDGSLSVAIALQSEHMKLFEKFLF
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 chain5kjt 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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PDB5kjt Dynamic Conformational States Dictate Selectivity toward the Native Substrate in a Substrate-Permissive Acyltransferase.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		T36 G158 Y254 T283 D284 T369 S370 W371 R373
Binding residue
(residue number reindexed from 1)		T36 G158 Y254 T283 D284 T369 S370 W371 R373
Annotation score3
Enzymatic activity
Enzyme Commision number 2.3.1.133: shikimate O-hydroxycinnamoyltransferase.
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0016746 acyltransferase activity
GO:0047172 shikimate O-hydroxycinnamoyltransferase activity
GO:0047205 quinate O-hydroxycinnamoyltransferase activity
Biological Process
GO:0009809 lignin biosynthetic process
GO:0009963 positive regulation of flavonoid biosynthetic process
GO:0071555 cell wall organization
Cellular Component
GO:0005737 cytoplasm
GO:0016020 membrane

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:5kjt, PDBe:5kjt, PDBj:5kjt
PDBsum5kjt
PubMed27805809
UniProtQ9FI78|HST_ARATH Shikimate O-hydroxycinnamoyltransferase (Gene Name=HST)

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