Structure of PDB 4krg Chain A Binding Site BS02

Receptor Information
>4krg Chain A (length=466) Species: 6289 (Haemonchus contortus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LYFQGHMTAEVRRDSFKTFWDKYSDKPDTNSMMLNQTAQDLEASDRADIL
SSLPHLTNKDVVDIGAGIGRFTTVLAETARWVLSTDFIESFIEKNQERNA
HMGNISYQIGDAVHLQMDEKSVDLVFTNWLMMYLSDREVIEFLLNAMRWL
RADGYIHLRESCSEPSTGRLKTATMHSAVDANPTHYRFSSLYIKLLRAIR
YRDSDGKMWKFDVQWSCSVPTYIRRCNNWRQVHWLTKKVPAVGDEETSVD
DLLNLFSQIWPAEQKTWDEKLDNEKYSWTDKIFSNAIDDEVVPKNSTAYV
FTPRQRSPFLHVNSHLLAEKFTCNVWNVETKEYLYRTSLTKANNQKDQRV
RFGWNESLSSSIDYWNQRDASFDCMVATELLATCDDESINSIASIMKPEA
KVVLLEPVSGIDETSVRQRMTTCGFKNITIVDVTQESLNAEVSFIKDHNL
DVELSGCNYLLIKASL
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 chain4krg 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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PDB4krg Evolution of structure and mechanistic divergence in di-domain methyltransferases from nematode phosphocholine biosynthesis.
Resolution1.68 Å
Binding residue
(original residue number in PDB)		W14 M26 G59 R64 F65 D80 F81 D105 A106 N122 W123 L124
Binding residue
(residue number reindexed from 1)		W20 M32 G65 R70 F71 D86 F87 D111 A112 N128 W129 L130
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
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Biological Process
External links
PDB RCSB:4krg, PDBe:4krg, PDBj:4krg
PDBsum4krg
PubMed24012478
UniProtU5HK46

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