Structure of PDB 5fan Chain A Binding Site BS01

Receptor Information
>5fan Chain A (length=435) Species: 38727 (Panicum virgatum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GHMKITVRGSEMVYPAAETPRRRLWNSGPDLVVPRFHTPSVYFFRRRDGE
GNDLAAADGSFFDGARMRRALAEALVPFYPMAGRLARDEDGRVEIDCNAG
GVLFQEADAPDATVDDFGDFAPTMELKRLIPTVEYTDDISAFPLLVVQVT
HFKCGGVAIGVGMQHHVADGFSGLHFINSWADLCRGVPFAVMPYIDRSLL
RARDPPTPVYPHVEYQPAPAMLSPPAAVAIFRLSRADLGRLRSQIPAREG
VPRLSTYAVLAAHVWRCASLARGLPADQPTKLYCATDGRQRLQPPLPEGY
FGNVIFTATPLADAGTVTAGVAEGAAVIQAALDRMDEGYCRSALDYLELQ
PDLSALVRGAHTFRCPNLGLTSWVRLPIHDADFGWGRPVFMGPGGIAYEG
LAFVLPSANRDGSLSVAISLQAEHMEKFRKFIYDF
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 chain5fan 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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PDB5fan Exploiting the Substrate Promiscuity of Hydroxycinnamoyl-CoA:Shikimate Hydroxycinnamoyl Transferase to Reduce Lignin.
Resolution1.901 Å
Binding residue
(original residue number in PDB)		T36 M161 G168 L172 T267 Y268 A296 D298 R302 S383 W384 R386
Binding residue
(residue number reindexed from 1)		T38 M163 G170 L174 T256 Y257 A285 D287 R291 S372 W373 R375
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0016740 transferase activity
GO:0016747 acyltransferase activity, transferring groups other than amino-acyl groups

View graph for
Molecular Function
External links
PDB RCSB:5fan, PDBe:5fan, PDBj:5fan
PDBsum5fan
PubMed26858288
UniProtR9RYW2

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