Structure of PDB 8jrd Chain B Binding Site BS01

Receptor Information
>8jrd Chain B (length=389) Species: 3847 (Glycine max) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HMVSVEEIRKAQRAEGPATVMAIGTATPPNCVDQSTYPDYYFRITNSEHM
TELKEKFKRMCDKSMIKKRYMYLNEEILKENPSVCAYMAPSLDARQDMVV
VEVPKLGKEAATKAIKEWGQPKSKITHLIFCTTSGVDMPGADYQLTKLLG
LRPSVKRYMMYQQGCFAGGTVLRLAKDLAENNKGARVLVVCSEITAVTFR
GPTDTHLDSLVGQALFGDGAAAVIVGSDPLPVEKPLFQLVWTAQTILPDS
EGAIDGHLREVGLTFHLLKDVPGLISKNIEKALVEAFQPLGISDYNSIFW
IAHPGGPAILDQVEAKLGLKPEKMEATRHVLSEYGNMSSACVLFILDQMR
KKSIENGLGTTGEGLDWGVLFGFGPGLTVETVVLRSVTL
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 chain8jrd Chain B 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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PDB8jrd Structural insights into catalytic promiscuity of chalcone synthase from Glycine max (L.) Merr.: Coenzyme A-induced alteration of product specificity.
Resolution1.83 Å
Binding residue
(original residue number in PDB)		K55 R58 M59 K62 A164 D207 V210 F264 L266 K268 V270 G304 G305 P306 A307
Binding residue
(residue number reindexed from 1)		K56 R59 M60 K63 A165 D208 V211 F265 L267 K269 V271 G305 G306 P307 A308
Annotation score3
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
Biological Process
GO:0009813 flavonoid biosynthetic process
GO:0030639 polyketide biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:8jrd, PDBe:8jrd, PDBj:8jrd
PDBsum8jrd
PubMed38735137
UniProtP24826|CHS1_SOYBN Chalcone synthase 1 (Gene Name=CHS1)

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