Structure of PDB 1bq6 Chain A Binding Site BS01

Receptor Information
>1bq6 Chain A (length=388) Species: 3879 (Medicago sativa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VSVSEIRKAQRAEGPATILAIGTANPANCVEQSTYPDFYFKITNSEHKTE
LKEKFQRMCDKSMIKRRYMYLTEEILKENPNVCEYMAPSLDARQDMVVVE
VPRLGKEAAVKAIKEWGQPKSKITHLIVCTTSGVDMPGADYQLTKLLGLR
PYVKRYMMYQQGCFAGGTVLRLAKDLAENNKGARVLVVCSEVTAVTFRGP
SDTHLDSLVGQALFGDGAAALIVGSDPVPEIEKPIFEMVWTAQTIAPDSE
GAIDGHLREAGLTFHLLKDVPGIVSKNITKALVEAFEPLGISDYNSIFWI
AHPGGPAILDQVEQKLALKPEKMNATREVLSEYGNMSSACVLFILDEMRK
KSTQNGLKTTGEGLEWGVLFGFGPGLTIETVVLRSVAI
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 chain1bq6 Chain A Residue 390 [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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PDB1bq6 Structure of chalcone synthase and the molecular basis of plant polyketide biosynthesis.
Resolution1.56 Å
Binding residue
(original residue number in PDB)		K55 R58 M59 K62 V210 I254 F265 L267 V271 P272 G305 G306 P307 A308
Binding residue
(residue number reindexed from 1)		K54 R57 M58 K61 V209 I253 F264 L266 V270 P271 G304 G305 P306 A307
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) C164 F215 H303 N336
Catalytic site (residue number reindexed from 1) C163 F214 H302 N335
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:0009715 chalcone 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:1bq6, PDBe:1bq6, PDBj:1bq6
PDBsum1bq6
PubMed10426957
UniProtP30074|CHS2_MEDSA Chalcone synthase 2 (Gene Name=CHS2)

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