Structure of PDB 5o22 Chain A Binding Site BS01

Receptor Information
>5o22 Chain A (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]
AAKIIDGKTIAQQVRSEVAQKVQARIAAGLRAPGLAVVLVGSNYVASKRK
ACEEVGFVSRSYDLPETTSEAELLELIDTLNADNTIDGILVQLPLPAGID
NVKVLERIHPDKDVDGFHPYNVGRLCQRAPRLRPCTPRGIVTLLERYNID
TFGLNAVVIGASNIVGRPMSMELLLAGCTTTVTHRFTKNLRHHVENADLL
IVAVGKPGFIPGDWIKEGAIVIDVGINRLENGKVVGDVVFEDAAKRASYI
TPVPGGVGPMTVATLIENTLQACVEYHDPQ
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 A 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 I232 P260 G261 G264 P265
Binding residue
(residue number reindexed from 1)		Y44 K48 I226 P254 G255 G258 P259
Annotation score1
Binding affinityMOAD: Kd=10nM
PDBbind-CN: -logKd/Ki=8.00,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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