Structure of PDB 5o22 Chain B Binding Site BS01

Receptor Information
>5o22 Chain B (length=280) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GAAKIIDGKTIAQQVRSEVAQKVQARIAAGLRAPGLAVVLVGSNIYVASK
RKACEEVGFVSRSYDLPETTSEAELLELIDTLNADNTIDGILVQLPLPAG
IDNVKVLERIHPDKDVDGFHPYNVGRLCQRAPRLRPCTPRGIVTLLERYN
IDTFGLNAVVIGASNIVGRPMSMELLLAGCTTTVTHRFTKNLRHHVENAD
LLIVAVGKPGFIPGDWIKEGAIVIDVGINRLENGKVVGDVVFEDAAKRAS
YITPVPGGVGPMTVATLIENTLQACVEYHD
Ligand information
Ligand IDC3R
InChIInChI=1S/C25H40O8/c1-14-8-7-9-15(2)24(33-25(31)23(30)19(26)11-10-14)17(4)12-16(3)22(29)18(5)20(32-6)13-21(27)28/h10-12,14-16,18-20,23-24,26,30H,7-9,13H2,1-6H3,(H,27,28)/b11-10+,17-12+/t14-,15+,16-,18-,19-,20-,23-,24+/m1/s1
InChIKeyWCKOGWVWLFJJJX-ZCXGUVEESA-N
SMILES
SoftwareSMILES
CACTVS 3.385CO[C@H](CC(O)=O)[C@@H](C)C(=O)[C@H](C)\C=C(C)\[C@H]1OC(=O)[C@H](O)[C@H](O)/C=C/[C@H](C)CCC[C@@H]1C
OpenEye OEToolkits 2.0.6CC1CCCC(C(OC(=O)C(C(C=C1)O)O)C(=CC(C)C(=O)C(C)C(CC(=O)O)OC)C)C
CACTVS 3.385CO[CH](CC(O)=O)[CH](C)C(=O)[CH](C)C=C(C)[CH]1OC(=O)[CH](O)[CH](O)C=C[CH](C)CCC[CH]1C
OpenEye OEToolkits 2.0.6C[C@@H]\1CCC[C@@H]([C@H](OC(=O)[C@@H]([C@@H](/C=C1)O)O)/C(=C/[C@@H](C)C(=O)[C@H](C)[C@@H](CC(=O)O)OC)/C)C
FormulaC25 H40 O8
NameCarolacton
ChEMBLCHEMBL4571710
DrugBank
ZINCZINC000169654922
PDB chain5o22 Chain B Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5o22 The natural product carolacton inhibits folate-dependent C1 metabolism by targeting FolD/MTHFD.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		Y50 K54 P260 G261 G264 P265
Binding residue
(residue number reindexed from 1)		Y46 K50 P256 G257 G260 P261
Annotation score1
Binding affinityMOAD: Kd=10nM
Enzymatic activity
Enzyme Commision number 1.5.1.5: methylenetetrahydrofolate dehydrogenase (NADP(+)).
3.5.4.9: methenyltetrahydrofolate cyclohydrolase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004477 methenyltetrahydrofolate cyclohydrolase activity
GO:0004488 methylenetetrahydrofolate dehydrogenase (NADP+) activity
GO:0016491 oxidoreductase activity
GO:0016787 hydrolase activity
GO:0042803 protein homodimerization activity
Biological Process
GO:0000105 L-histidine biosynthetic process
GO:0006164 purine nucleotide biosynthetic process
GO:0006730 one-carbon metabolic process
GO:0009086 methionine biosynthetic process
GO:0035999 tetrahydrofolate interconversion
Cellular Component
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5o22, PDBe:5o22, PDBj:5o22
PDBsum5o22
PubMed29142318
UniProtP24186|FOLD_ECOLI Bifunctional protein FolD (Gene Name=folD)

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