Structure of PDB 4kri Chain B Binding Site BS02

Receptor Information

>4kri Chain B (length=425) Species: 6289 (Haemonchus contortus)

PAVERQLIECLHHVIKGAEPQQVGILCPQDDQRKALTEQFGSKTATSFCK
EVDSLKNLSNLDALIVNQALDEEINDSEKLDKFITAALRSLRTDGVLILR
QDLSKVKEMKKMAMLTDYFDVFRLEEGNGNVGFQFYAVNEVLDSVYVHQN
WLDFIWTLMKKPFPVVSFRDFLDRTQYTDTGIFAYEWIFGNNFISPGGWN
QNLAILKRFGPMKTGQRMLDIGVGIGGGARQAASEFGLQVHGVDLSTNML
AVALERVHKEKDARVTYAVCDACEYEFEPNSFDYVFSRDCIQHIKDTDKL
FSRIYRALKPGGKVLITMYGVGHGTLSESFKEYVSQRQYYLKNLEQIEEI
AKKTGFIDIEVENMTPRFKEILLEERERIEQDKETFLAKFSQNAYDGLVS
GWKSKLQYIADDNHNWNFFAAVKPQ

Ligand information

• Ligand ID: 1SH
• InChI: InChI=1S/C3H10NO4P/c1-4-2-3-8-9(5,6)7/h4H,2-3H2,1H3,(H2,5,6,7)
• InChIKey: HZDCAHRLLXEQFY-UHFFFAOYSA-N
• SMILES:
  ACDLabs 12.01: O=P(OCCNC)(O)O
  OpenEye OEToolkits 1.7.6: CNCCOP(=O)(O)O
  CACTVS 3.370: CNCCO[P](O)(O)=O
• Formula: C3 H10 N O4 P
• Name: 2-(methylamino)ethyl dihydrogen phosphate
• ChEMBL: CHEMBL3109285
• ZINC: ZINC000001532889
• PDB chain: 4kri Chain B Residue 702

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4kri Evolution of structure and mechanistic divergence in di-domain methyltransferases from nematode phosphocholine biosynthesis.
• Resolution: 1.72 Å
• Binding residue (original residue number in PDB): Y191 Y325 Y339 R343 Y345 K411
• Binding residue (residue number reindexed from 1): Y185 Y319 Y333 R337 Y339 K405
• Annotation score: 5

Enzymatic activity

• Enzyme Commision number: 2.1.1.103: phosphoethanolamine N-methyltransferase.

Gene Ontology

Molecular Function

• GO:0008757 S-adenosylmethionine-dependent methyltransferase activity
• GO:0016740 transferase activity

Biological Process

• GO:0009058 biosynthetic process

External links

• PDB: RCSB:4kri, PDBe:4kri, PDBj:4kri
• PDBsum: 4kri
• PubMed: 24012478
• UniProt: U5HK48