Structure of PDB 8b35 Chain A Binding Site BS01

Receptor Information
>8b35 Chain A (length=382) Species: 4513 (Hordeum vulgare) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MAQRAEGLATVLAIGTAVPANCVYQATYPDYYFRVTKSEHLADLKEKFQR
MCDKSMIRKRHMHLTEEILIKNPKICAHMETSLDARHAIALVEVPKLGQG
AAEKAIKEWGQPLSKITHLVFCTTSGVDMPGADYQLTKLLGLSPTVKRLM
MYQQGCFGGATVLRLAKDIAENNRGARVLVVCSEITAMAFRGPCKSHLDS
LVGHALFGDGAAAAIIGADPDQLDEQPVFQLVSASQTILPESEGAIDGHL
TEAGLTIHLLKDVPGLISENIEQALEDAFEPLGIHNWNSIFWIAHPGGPA
ILDRVEDRVGLDKKRMRASREVLSEYGNMSSASVLFVLDVMRKSSAKDGL
ATTGEGKDWGVLFGFGPGLTVETLVLHSVPVP
Ligand information
Ligand IDNAR
InChIInChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1
InChIKeyFTVWIRXFELQLPI-ZDUSSCGKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(ccc1C2CC(=O)c3c(cc(cc3O2)O)O)O
CACTVS 3.341Oc1ccc(cc1)[CH]2CC(=O)c3c(O)cc(O)cc3O2
OpenEye OEToolkits 1.5.0c1cc(ccc1[C@@H]2CC(=O)c3c(cc(cc3O2)O)O)O
ACDLabs 10.04O=C2c3c(OC(c1ccc(O)cc1)C2)cc(O)cc3O
CACTVS 3.341Oc1ccc(cc1)[C@@H]2CC(=O)c3c(O)cc(O)cc3O2
FormulaC15 H12 O5
NameNARINGENIN
ChEMBLCHEMBL9352
DrugBankDB03467
ZINCZINC000000156701
PDB chain8b35 Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB8b35 Engineering of plant polyketide synthase for methylated flavonoids biosynthesis
Resolution2.0 Å
Binding residue
(original residue number in PDB)		S135 E194 I195 T196 F217 G218 L265 I267 P377
Binding residue
(residue number reindexed from 1)		S125 E184 I185 T186 F207 G208 L255 I257 P367
Annotation score1
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)

[Back to BioLiP]