Structure of PDB 6wlf Chain A Binding Site BS01

Receptor Information

>6wlf Chain A (length=431) Species: 6326 (Bursaphelenchus xylophilus)

TYFSFWNKFSSNADINTMMLNNNADQLEPFDRADIIQDLPDFTGMNVVDV
GAGIGRFTTTFAQRAKHVVSSDFIDSFIEKNKERNAAFENITYQVSDALG
LQVDPQSTDLVFTNWLLMYLNEQECVRFLMKTMEWLKPGGYLHVRESCTE
PSTGKSKTGSMHSDKKANPTHYRYSSVYLQLLKELRWTDARGMQWRFNVL
WAKSVPTYVERVLNWRQVHWLCVKVPAQDGGISNEKALISAMGRWKIIQD
HTEYLLNGKTSWATDVINNVISKVDFNLPLYVYSPRVVSPFVFVDSHNIA
AMTGLSVWAVETNPLFYRHMLNRCVEAKDRRVQYGWNADLQSSINDWGLK
KARFGGVIATELFMANSDTSLMALKEILDDNANIFTIEPALSIEDFKENV
VVPENMEMIAITDVSAYVVCPCWLLVHARLL

Ligand information

• Ligand ID: OPE
• InChI: InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6)
• InChIKey: SUHOOTKUPISOBE-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: C(COP(=O)(O)O)N
  ACDLabs 10.04: O=P(O)(O)OCCN
  CACTVS 3.341: NCCO[P](O)(O)=O
• Formula: C2 H8 N O4 P
• Name: PHOSPHORIC ACID MONO-(2-AMINO-ETHYL) ESTER;
  COLAMINE PHOSPHORIC ACID
• ChEMBL: CHEMBL146972
• DrugBank: DB01738
• ZINC: ZINC000003870166
• PDB chain: 6wlf Chain A Residue 501

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6wlf Structural and biochemical analysis of phosphoethanolamine methyltransferase from the pine wilt nematode Bursaphelenchus xylophilus.
• Resolution: 2.05 Å
• Binding residue (original residue number in PDB): W123 M126 Y127 S155 P159 S160 H170 Y180
• Binding residue (residue number reindexed from 1): W115 M118 Y119 S147 P151 S152 H162 Y172
• Annotation score: 5

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

External links

• PDB: RCSB:6wlf, PDBe:6wlf, PDBj:6wlf
• PDBsum: 6wlf
• PubMed: 32479776
• UniProt: A0A1I7RPU0