Structure of PDB 4kri Chain C Binding Site BS01

Receptor Information
>4kri Chain C (length=427) Species: 6289 (Haemonchus contortus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ASMPAVERQLIECLHHVIKGAEPQQVGILCPQDDQRKALTEQFGSKTATS
FCKEVDSLKNLSNLDALIVNQALDEEINDSEKLDKFITAALRSLRTDGVL
ILRQDLSKVKEMKKMAMLTDYFDVFRLEEGNGNVGFQFYAVNEVLDSVYV
HQNWLDFIWTLMKKPFPVSFRDFLDRTQYTDTGIFAYEWIFGNNFISPGG
WNQNLAILKRFGPMKTGQRMLDIGVGIGGGARQAASEFGLQVHGVDLSTN
MLAVALERVHKEKDARVTYAVCDACEYEFEPNSFDYVFSRDCIQHIKDTD
KLFSRIYRALKPGGKVLITMYGVGHGTLSESFKEYVSQRQYYLKNLEQIE
EIAKKTGFIDIEVENMTPRFKEILLEERERIEQDKETFLAKFSQNAYDGL
VSGWKSKLQYIADDNHNWNFFAAVKPQ
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 C 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)		F174 I200 S201 G228 V229 G230 D250 L251 M255 D277 R294 C296 H299
Binding residue
(residue number reindexed from 1)		F170 I196 S197 G224 V225 G226 D246 L247 M251 D273 R290 C292 H295
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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