Structure of PDB 1cml Chain A Binding Site BS01

Receptor Information
>1cml 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
RPYVKRYMMYQQGAFAGGTVLRLAKDLAENNKGARVLVVCSEVTAVTFRG
PSDTHLDSLVGQALFGDGAAALIVGSDPVPEIEKPIFEMVWTAQTIAPDS
EGAIDGHLREAGLTFHLLKDVPGIVSKNITKALVEAFEPLGISDYNSIFW
IAHPGGPAILDQVEQKLALKPEKMNATREVLSEYGNMSSACVLFILDEMR
KKSTQNGLKTTGEGLEWGVLFGFGPGLTIETVVLRSVAI
Ligand information
Ligand IDMLC
InChIInChI=1S/C24H38N7O19P3S/c1-24(2,19(37)22(38)27-4-3-13(32)26-5-6-54-15(35)7-14(33)34)9-47-53(44,45)50-52(42,43)46-8-12-18(49-51(39,40)41)17(36)23(48-12)31-11-30-16-20(25)28-10-29-21(16)31/h10-12,17-19,23,36-37H,3-9H2,1-2H3,(H,26,32)(H,27,38)(H,33,34)(H,42,43)(H,44,45)(H2,25,28,29)(H2,39,40,41)/t12-,17-,18-,19+,23-/m1/s1
InChIKeyLTYOQGRJFJAKNA-DVVLENMVSA-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)NCCSC(=O)CC(=O)O)O
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)NCCSC(=O)CC(=O)O)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)NCCSC(=O)CC(O)=O
ACDLabs 10.04O=C(O)CC(=O)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
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)NCCSC(=O)CC(O)=O
FormulaC24 H38 N7 O19 P3 S
NameMALONYL-COENZYME A
ChEMBLCHEMBL1234355
DrugBankDB04524
ZINCZINC000008551112
PDB chain1cml 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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PDB1cml Structure of chalcone synthase and the molecular basis of plant polyketide biosynthesis.
Resolution1.69 Å
Binding residue
(original residue number in PDB)		K55 R58 M59 K62 F215 F265 L267 P272 G305 G306 P307 A308
Binding residue
(residue number reindexed from 1)		K55 R58 M59 K62 F215 F265 L267 P272 G305 G306 P307 A308
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) A164 F215 H303 N336
Catalytic site (residue number reindexed from 1) A164 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:1cml, PDBe:1cml, PDBj:1cml
PDBsum1cml
PubMed10426957
UniProtP30074|CHS2_MEDSA Chalcone synthase 2 (Gene Name=CHS2)

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