Structure of PDB 1chw Chain A Binding Site BS01

Receptor Information
>1chw Chain A (length=389) Species: 3879 (Medicago sativa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MVSVSEIRKAQRAEGPATILAIGTANPANCVEQSTYPDFYFKITNSEHKT
ELKEKFQRMCDKSMIKRRYMYLTEEILKENPNVCEYMAPSLDARQDMVVV
EVPRLGKEAAVKAIKEWGQPKSKITHLIVCTTSGVDMPGADYQLTKLLGL
RPYVKRYMMYQQGSFAGGTVLRLAKDLAENNKGARVLVVCSEVTAVTFRG
PSDTHLDSLVGQALFGDGAAALIVGSDPVPEIEKPIFEMVWTAQTIAPDS
EGAIDGHLREAGLTFHLLKDVPGIVSKNITKALVEAFEPLGISDYNSIFW
IAHPGGPAILDQVEQKLALKPEKMNATREVLSEYGNMSSACVLFILDEMR
KKSTQNGLKTTGEGLEWGVLFGFGPGLTIETVVLRSVAI
Ligand information
Ligand IDHXC
InChIInChI=1S/C27H46N7O17P3S/c1-4-5-6-7-18(36)55-11-10-29-17(35)8-9-30-25(39)22(38)27(2,3)13-48-54(45,46)51-53(43,44)47-12-16-21(50-52(40,41)42)20(37)26(49-16)34-15-33-19-23(28)31-14-32-24(19)34/h14-16,20-22,26,37-38H,4-13H2,1-3H3,(H,29,35)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/t16-,20-,21-,22+,26-/m1/s1
InChIKeyOEXFMSFODMQEPE-HDRQGHTBSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(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)O
CACTVS 3.341CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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
ACDLabs 10.04O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O)CCCCC
CACTVS 3.341CCCCCC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.5.0CCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O
FormulaC27 H46 N7 O17 P3 S
NameHEXANOYL-COENZYME A
ChEMBL
DrugBankDB02563
ZINCZINC000008551760
PDB chain1chw 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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PDB1chw Structure of chalcone synthase and the molecular basis of plant polyketide biosynthesis.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		R58 K62 G163 S164 F215 I254 F265 V271 H303 G305 G306 P307 A308 S338 P375
Binding residue
(residue number reindexed from 1)		R58 K62 G163 S164 F215 I254 F265 V271 H303 G305 G306 P307 A308 S338 P375
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) S164 F215 H303 N336
Catalytic site (residue number reindexed from 1) S164 F215 H303 N336
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:1chw, PDBe:1chw, PDBj:1chw
PDBsum1chw
PubMed10426957
UniProtP30074|CHS2_MEDSA Chalcone synthase 2 (Gene Name=CHS2)

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