Structure of PDB 4o1f Chain A Binding Site BS01

Receptor Information
>4o1f Chain A (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]
MLIIIGEKINGTIPSVKKAIEAKDEKLIRDLALRQSEAGADYIDVCASTS
PELEVETLQWLMDIVQEATDTPLCIDSPNPRAIQQVLLYAKRPGLINSVS
LEGDKCEVIFPLIQGTWQVIALTCDNSGIPQDVQSRVEIAQALVEKAQSY
DIAQERIHIDPLVIALSADNGALLKFAEATRQIKANYPMINVTSGLSNIS
FGMPLRKVVNQNFLTLAMFAGMDSAILDPLNRDLLAALLATEALLGRDKH
CRNFANAYRKNKIGPLK
Ligand information
Ligand IDTHG
InChIInChI=1S/C19H23N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,11-12,21,23H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)/t11-,12-/m0/s1
InChIKeyMSTNYGQPCMXVAQ-RYUDHWBXSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC[C@H]2CNC3=C(N2)C(=O)NC(=N3)N
CACTVS 3.341NC1=NC2=C(N[CH](CNc3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O)CN2)C(=O)N1
OpenEye OEToolkits 1.5.0c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)NCC2CNC3=C(N2)C(=O)NC(=N3)N
ACDLabs 10.04O=C(O)C(NC(=O)c1ccc(cc1)NCC3NC=2C(=O)NC(=NC=2NC3)N)CCC(=O)O
CACTVS 3.341NC1=NC2=C(N[C@@H](CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)CN2)C(=O)N1
FormulaC19 H23 N7 O6
Name(6S)-5,6,7,8-TETRAHYDROFOLATE
ChEMBL
DrugBankDB02031
ZINCZINC000004228237
PDB chain4o1f Chain A Residue 3000 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4o1f Structures of the methyltransferase component of Desulfitobacterium hafniense DCB-2 O-demethylase shed light on methyltetrahydrofolate formation
Resolution1.8 Å
Binding residue
(original residue number in PDB)		E7 K8 N97 D161 I227 D229
Binding residue
(residue number reindexed from 1)		E7 K8 N97 D160 I226 D228
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:4o1f, PDBe:4o1f, PDBj:4o1f
PDBsum4o1f
PubMed26327380
UniProtB8FW00

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