Structure of PDB 4kri Chain A Binding Site BS01

Receptor Information
>4kri Chain A (length=429) Species: 6289 (Haemonchus contortus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ASMPAVERQLIECLHHVIKGAEPQQVGILCPQDDQRKALTEQFGSKTATS
FCKEVDSLKNLSNLDALIVNQALDEEINDSEKLDKFITAALRSLRTDGVL
ILRQDLSKVKEMKKMAMLTDYFDVFRLEEGNGNVGFQFYAVNEVLDSVYV
HQNWLDFIWTLMKKPFPKVVSFRDFLDRTQYTDTGIFAYEWIFGNNFISP
GGWNQNLAILKRFGPMKTGQRMLDIGVGIGGGARQAASEFGLQVHGVDLS
TNMLAVALERVHKEKDARVTYAVCDACEYEFEPNSFDYVFSRDCIQHIKD
TDKLFSRIYRALKPGGKVLITMYGVGHGTLSESFKEYVSQRQYYLKNLEQ
IEEIAKKTGFIDIEVENMTPRFKEILLEERERIEQDKETFLAKFSQNAYD
GLVSGWKSKLQYIADDNHNWNFFAAVKPQ
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 chain4kri Chain A Residue 701 [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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PDB4kri Evolution of structure and mechanistic divergence in di-domain methyltransferases from nematode phosphocholine biosynthesis.
Resolution1.72 Å
Binding residue
(original residue number in PDB)		Y183 I200 S201 G228 V229 G230 D250 L251 M255 D277 A278 R294 C296 H299 I300
Binding residue
(residue number reindexed from 1)		Y181 I198 S199 G226 V227 G228 D248 L249 M253 D275 A276 R292 C294 H297 I298
Annotation score5
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4kri, PDBe:4kri, PDBj:4kri
PDBsum4kri
PubMed24012478
UniProtU5HK48

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