Structure of PDB 4dje Chain B Binding Site BS01

Receptor Information
>4dje Chain B (length=262) Species: 1525 (Moorella thermoacetica) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MLIIGERINGMFGDIKRAIQERDPAPVQEWARRQEEGGARALDLNVGPAV
QDKVSAMEWLVEVTQEVSNLTLCLDSTNIKAIEAGLKKCKNRAMINSTNA
EREKVEKLFPLAVEHGAALIGLTMNKTGIPKDSDTRLAFAMELVAAADEF
GLPMEDLYIDPLILPANVAQDHAPEVLKTLQQIKMLADPAPKTVLGLSNV
SQNCQNRPLINRTFLAMAMACGLDAAIADACDEALIETAATAEILLNQTV
YCDSFVKMFKTR
Ligand information
Ligand IDC2F
InChIInChI=1S/C20H25N7O6/c1-27-12(9-23-16-15(27)18(31)26-20(21)25-16)8-22-11-4-2-10(3-5-11)17(30)24-13(19(32)33)6-7-14(28)29/h2-5,12-13,22H,6-9H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H4,21,23,25,26,31)/t12-,13-/m0/s1
InChIKeyZNOVTXRBGFNYRX-STQMWFEESA-N
SMILES
SoftwareSMILES
CACTVS 3.341CN1[CH](CNc2ccc(cc2)C(=O)N[CH](CCC(O)=O)C(O)=O)CNC3=C1C(=O)NC(=N3)N
ACDLabs 10.04O=C(O)C(NC(=O)c1ccc(cc1)NCC2N(C=3C(=O)NC(=NC=3NC2)N)C)CCC(=O)O
OpenEye OEToolkits 1.5.0CN1C(CNC2=C1C(=O)NC(=N2)N)CNc3ccc(cc3)C(=O)NC(CCC(=O)O)C(=O)O
OpenEye OEToolkits 1.5.0C[N@@]1[C@H](CNC2=C1C(=O)NC(=N2)N)CNc3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O
CACTVS 3.341CN1[C@@H](CNc2ccc(cc2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)CNC3=C1C(=O)NC(=N3)N
FormulaC20 H25 N7 O6
Name5-METHYL-5,6,7,8-TETRAHYDROFOLIC ACID
ChEMBLCHEMBL1231574
DrugBankDB11256
ZINCZINC000002005305
PDB chain4dje Chain B Residue 302 [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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PDB4dje Visualizing molecular juggling within a B12-dependent methyltransferase complex.
Resolution3.504 Å
Binding residue
(original residue number in PDB)		E6 M11 F12 D75 D160 S198 N199 Q202 R207
Binding residue
(residue number reindexed from 1)		E6 M11 F12 D75 D160 S198 N199 Q202 R207
Annotation score4
Enzymatic activity
Enzyme Commision number 2.1.1.258: 5-methyltetrahydrofolate:corrinoid/iron-sulfur protein Co-methyltransferase.
Gene Ontology
Molecular Function
GO:0005509 calcium ion binding
GO:0005515 protein binding
GO:0008168 methyltransferase activity
GO:0008705 methionine synthase activity
GO:0031419 cobalamin binding
GO:0046872 metal ion binding
GO:0102036 methyltetrahydrofolate:corrinoid/iron-sulfur protein methyltransferase activity
Biological Process
GO:0009086 methionine biosynthetic process
GO:0015977 carbon fixation
GO:0032259 methylation
GO:0042558 pteridine-containing compound metabolic process
GO:0044237 cellular metabolic process
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:4dje, PDBe:4dje, PDBj:4dje
PDBsum4dje
PubMed22419154
UniProtQ46389|ACSE_MOOTH 5-methyltetrahydrofolate:corrinoid/iron-sulfur protein co-methyltransferase (Gene Name=acsE)

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