Structure of PDB 3tfj Chain B Binding Site BS01

Receptor Information
>3tfj Chain B (length=369) Species: 335992 (Candidatus Pelagibacter ubique HTCC1062) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKNFSIAKSRRLRSTPYTSRIEKQGVTAYTIYNHMLLPAAFGSIEDSYKH
LKEHVQIWDVAAERQVEISGKDSAELVQLMTCRDLSKSKIGRCYYCPIID
ENGNLVNDPVVLKLDENKWWISIADSDVIFFAKGLASGHKFDVKIVEPVV
DIMAIQGPKSFALMEKVFGKKITELKFFGFDYFDFEGTKHLIARSGWSKQ
GGYEVYVENTQSGQKLYDHLFEVGKEFNVGPGCPNLIERIESALLSYGND
FDNNDNPFECGFDQYVSLDSDINFLGKEKLKEIKLKGPQKKLRGVKIDIK
EISLTGSKNIYDENNNVIGELRSACYSPHFQKVIGIAMIKKSHWEASQGF
KIQINDNTINGNVCDLPFI
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 chain3tfj Chain B Residue 370 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB3tfj Structures of dimethylsulfoniopropionate-dependent demethylase from the marine organism Pelagabacter ubique.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		Y32 E63 Y95 D108 V110 S122 I123 A124 F178 W197 E204 Y265
Binding residue
(residue number reindexed from 1)		Y32 E63 Y95 D108 V110 S122 I123 A124 F178 W197 E204 Y265
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) D108
Catalytic site (residue number reindexed from 1) D108
Enzyme Commision number 2.1.1.269: dimethylsulfoniopropionate demethylase.
Gene Ontology
Molecular Function
GO:0008168 methyltransferase activity
Biological Process
GO:0032259 methylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3tfj, PDBe:3tfj, PDBj:3tfj
PDBsum3tfj
PubMed22162093
UniProtQ4FP21|DMDA_PELUB Dimethylsulfonioproprionate demethylase DmdA (Gene Name=dmdA)

[Back to BioLiP]