Structure of PDB 4o1e Chain B Binding Site BS01

Receptor Information
>4o1e Chain B (length=267) Species: 272564 (Desulfitobacterium hafniense DCB-2) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HMLIIIGEKINGTIPSVKKAIEAKDEKLIRDLALRQEAGADYIDVCASTS
PELEVETLQWLMDIVQEATDTPLCIDSPNPRAIQQVLLYAKRPGLINSVS
LEGDKCEVIFPLIQGTSWQVIALTCDNSGIPQDVQSRVEIAQALVEKAQS
YDIAQERIHIDPLVIALSADNGALLKFAEATRQIKANYPMINVTSGLSNI
SFGMPLRKVVNQNFLTLAMFAGMDSAILDPLNRDLLAALLATEALLGRDK
HCRNFANAYRKNKIGPL
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 chain4o1e Chain B Residue 4000 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4o1e Structures of the methyltransferase component of Desulfitobacterium hafniense DCB-2 O-demethylase shed light on methyltetrahydrofolate formation
Resolution1.61 Å
Binding residue
(original residue number in PDB)		E7 K8 I13 N97 D161 G196 K208 D229 N232
Binding residue
(residue number reindexed from 1)		E8 K9 I14 N97 D161 G196 K208 D229 N232
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0008168 methyltransferase activity
GO:0008705 methionine synthase activity
Biological Process
GO:0009086 methionine biosynthetic process
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:4o1e, PDBe:4o1e, PDBj:4o1e
PDBsum4o1e
PubMed26327380
UniProtB8FW00

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