Structure of PDB 8b35 Chain B Binding Site BS02

Receptor Information
>8b35 Chain B (length=381) Species: 4513 (Hordeum vulgare) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AQRAEGLATVLAIGTAVPANCVYQATYPDYYFRVTKSEHLADLKEKFQRM
CDKSMIRKRHMHLTEEILIKNPKICAHMETSLDARHAIALVEVPKLGQGA
AEKAIKEWGQPLSKITHLVFCTTSGVDMPGADYQLTKLLGLSPTVKRLMM
YQQGCFGGATVLRLAKDIAENNRGARVLVVCSEITAMAFRGPCKSHLDSL
VGHALFGDGAAAAIIGADPDQLDEQPVFQLVSASQTILPESEGAIDGHLT
EAGLTIHLLKDVPGLISENIEQALEDAFEPLGIHNWNSIFWIAHPGGPAI
LDRVEDRVGLDKKRMRASREVLSEYGNMSSASVLFVLDVMRKSSAKDGLA
TTGEGKDWGVLFGFGPGLTVETLVLHSVPVP
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 chain8b35 Chain B 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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PDB8b35 Engineering of plant polyketide synthase for methylated flavonoids biosynthesis
Resolution2.0 Å
Binding residue
(original residue number in PDB)		K57 R60 M61 K64 L208 V212 P309 A310
Binding residue
(residue number reindexed from 1)		K46 R49 M50 K53 L197 V201 P298 A299
Annotation score3
Enzymatic activity
Enzyme Commision number 2.3.1.74: chalcone synthase.
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:0009058 biosynthetic 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:8b35, PDBe:8b35, PDBj:8b35
PDBsum8b35
PubMed38109879
UniProtQ96562|CHS2_HORVU Chalcone synthase 2 (Gene Name=CHS2)

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