Structure of PDB 5wx3 Chain D Binding Site BS01

Receptor Information
>5wx3 Chain D (length=370) Species: 354523 (Tetradium ruticarpum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QAAVLAIATANPPNIFYQADYPDFYFRVTKSEHMTQLKDKFKRMCEKSMI
RKRHMYLTEDVIKENPNIGILNAPSFNARQEIMVEEVPKLGKEAALKAIK
EWGQPLSKLTHLIFCTSSGVNMPSADYHLAKIMGLPPYVQRTMIYQQGCF
AGATALRLAKDIAENNGGHTRILIVCVELMVVCFQAPSDTYLDLLVGNAI
FSDGAAAAIVGADERPIFNIVSANQTTIPDSEDGIVGHIREMGMKYYLSR
TVPQVIGNNIVQCCRDTFTPLGINDWNSMFYIVHPGGPAVLRMMEEKLGL
SKERMRASWHVLSEYGNMWGPSVLFILDEMRNKSMEEGKSTTGEGLEWGV
MFGFGPGLTVETVVLRSVAI
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 chain5wx3 Chain D Residue 401 [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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PDB5wx3 2-Alkylquinolone alkaloid biosynthesis in the medicinal plant Evodia rutaecarpa involves collaboration of two novel type III polyketide synthases
Resolution1.801 Å
Binding residue
(original residue number in PDB)		K48 R51 M52 K55 V204 L261 R263 G299
Binding residue
(residue number reindexed from 1)		K40 R43 M44 K47 V196 L248 R250 G286
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:5wx3, PDBe:5wx3, PDBj:5wx3
PDBsum5wx3
PubMed28411241
UniProtA0A1W7GKH6

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