Structure of PDB 3wxy Chain B Binding Site BS01

Receptor Information
>3wxy Chain B (length=376) Species: 5062 (Aspergillus oryzae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SVSIVGIASRCAPHKLGADELEAIARRHYSSTPSLEKMLEINRKTRIDHR
YSVFSSDHEHWHRPTIPSFSECDSLFKEYGIPLASAASARAIQDWGGVPD
EITHLVAVTCTNTAHPGFDSVLCRKLGLKCNVRRVLLHGIGCGGGISAMR
VAHELLLGSTQQGVPARALIVACEVPTVFARSELDIMDKTQDVNVAMCLF
GDCAAALVLSNGIGHKASEQRPIWNILNCEPTQFDGTEDIAHFNVHDKGY
HAIIDKRIPQLTGKCVPAGFQSLISSTPSLALEEKNYVPSNYGWAVHPGG
YAVLVAAQDALGLTADDLRASYDAYRDGGNTISTTIIRILEKLRDEHKHG
SNQKDKLVLAAIGHGITLETAILTRP
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 chain3wxy Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3wxy Structural basis for the formation of acylalkylpyrones from two beta-ketoacyl units by the fungal type III polyketide synthase CsyB.
Resolution1.706 Å
Binding residue
(original residue number in PDB)		K50 I54 V208 I267 K269 I271 G312 G313 A315
Binding residue
(residue number reindexed from 1)		K37 I41 V195 I254 K256 I258 G299 G300 A302
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) C155 F213 H310 N343
Catalytic site (residue number reindexed from 1) C142 F200 H297 N330
Enzyme Commision number 2.3.1.-
Gene Ontology
Molecular Function
GO:0016210 naringenin-chalcone synthase activity
GO:0016746 acyltransferase activity
GO:0016747 acyltransferase activity, transferring groups other than amino-acyl groups
GO:0090439 tetraketide alpha-pyrone synthase activity
Biological Process
GO:0009058 biosynthetic process
GO:0030639 polyketide biosynthetic process
GO:0044550 secondary metabolite biosynthetic process
Cellular Component
GO:0034083 type III polyketide synthase complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3wxy, PDBe:3wxy, PDBj:3wxy
PDBsum3wxy
PubMed25564614
UniProtQ2U852|CSYB_ASPOR Acylalkylpyrone synthase csyB (Gene Name=csyB)

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