Structure of PDB 5wx6 Chain D Binding Site BS01

Receptor Information
>5wx6 Chain D (length=375) Species: 354523 (Tetradium ruticarpum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SKVESRQAAVLAIATANPPNIFYQADYPDFYFRVTKSEHMTQLKDKFKRM
CEKSMIRKRHMYLTEDVIKENPNIGILNAPSFNARQEIMVEEVPKLGKEA
ALKAIKEWGQPLSKLTHLIFCTSSGVNMPSADYHLAKIMGLPPYVQRTMI
YQQGCFAGATALRLAKDIAENNGGHTRILIVCVELMVVCFQAPSDTYLDL
LVGNAIFSDGAAAAIVGADLDTTTERPIFNIVSANQTTIPDSEDGIVGHI
REMGMKYYLSRTVPQVIGNNIVQCCRDTFDWNSMFYIVHPGGPAVLRMME
EKLGLSKERMRASWHVLSEYGNMQGPSVLFILDEMRNKSMEEGKSTTGEG
LEWGVMFGFGPGLTVETVVLRSVAI
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 chain5wx6 Chain D Residue 402 [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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PDB5wx6 2-Alkylquinolone alkaloid biosynthesis in the medicinal plant Evodia rutaecarpa involves collaboration of two novel type III polyketide synthases
Resolution1.799 Å
Binding residue
(original residue number in PDB)		R51 M52 K55 S56 D201 V204 L261 S262 R263 G299 P301
Binding residue
(residue number reindexed from 1)		R49 M50 K53 S54 D199 V202 L259 S260 R261 G291 P293
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

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Molecular Function
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Biological Process
External links
PDB RCSB:5wx6, PDBe:5wx6, PDBj:5wx6
PDBsum5wx6
PubMed28411241
UniProtA0A1X8XLG1

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