Structure of PDB 6wlf Chain A Binding Site BS02

Receptor Information
>6wlf Chain A (length=431) Species: 6326 (Bursaphelenchus xylophilus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TYFSFWNKFSSNADINTMMLNNNADQLEPFDRADIIQDLPDFTGMNVVDV
GAGIGRFTTTFAQRAKHVVSSDFIDSFIEKNKERNAAFENITYQVSDALG
LQVDPQSTDLVFTNWLLMYLNEQECVRFLMKTMEWLKPGGYLHVRESCTE
PSTGKSKTGSMHSDKKANPTHYRYSSVYLQLLKELRWTDARGMQWRFNVL
WAKSVPTYVERVLNWRQVHWLCVKVPAQDGGISNEKALISAMGRWKIIQD
HTEYLLNGKTSWATDVINNVISKVDFNLPLYVYSPRVVSPFVFVDSHNIA
AMTGLSVWAVETNPLFYRHMLNRCVEAKDRRVQYGWNADLQSSINDWGLK
KARFGGVIATELFMANSDTSLMALKEILDDNANIFTIEPALSIEDFKENV
VVPENMEMIAITDVSAYVVCPCWLLVHARLL
Ligand information
Ligand IDSAH
InChIInChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1
InChIKeyZJUKTBDSGOFHSH-WFMPWKQPSA-N
SMILES
SoftwareSMILES
CACTVS 3.341N[CH](CCSC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)C(O)=O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CSCCC(C(=O)O)N)O)O)N
CACTVS 3.341N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)C(O)=O
ACDLabs 10.04O=C(O)C(N)CCSCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[C@@H](C(=O)O)N)O)O)N
FormulaC14 H20 N6 O5 S
NameS-ADENOSYL-L-HOMOCYSTEINE
ChEMBLCHEMBL418052
DrugBankDB01752
ZINCZINC000004228232
PDB chain6wlf Chain A Residue 502 [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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PDB6wlf Structural and biochemical analysis of phosphoethanolamine methyltransferase from the pine wilt nematode Bursaphelenchus xylophilus.
Resolution2.05 Å
Binding residue
(original residue number in PDB)		W14 M26 G59 R64 D80 F81 F85 D105 A106 N122 W123
Binding residue
(residue number reindexed from 1)		W6 M18 G51 R56 D72 F73 F77 D97 A98 N114 W115
Annotation score5
Enzymatic activity
Enzyme Commision number 2.1.1.103: phosphoethanolamine N-methyltransferase.
Gene Ontology
Molecular Function
GO:0016740 transferase activity
Biological Process
GO:0009058 biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6wlf, PDBe:6wlf, PDBj:6wlf
PDBsum6wlf
PubMed32479776
UniProtA0A1I7RPU0

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