Structure of PDB 4ine Chain A Binding Site BS01
Receptor Information
>4ine Chain A (length=431) Species:
6239
(Caenorhabditis elegans) [
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SSLSIPRQSLYYVNKVTEGRSVSNVQVVSPCQKQGQTYVTAFTPLTSNVQ
VHTSLEQLSTIRNADVLIFNNALSQIITNADLLTDFLKNATAIGGTVIIR
EDLKDCSDKRQVARLTDYFDVFRTTDSDGNNTGLDLYTVDQVEHSNYVEQ
NFLDFIFVFRKKVFAPTTDATITFRDFLDKTQYTNTGIDAYEWMFGVNFI
SPGGYDENLKIIKRFGDFKPGQTMLDIGVGIGGGARQVADEFGVHVHGID
LSSNMLAIALERLHEEKDSRVKYSITDALVYQFEDNSFDYVFSRDCIQHI
PDTEKLFSRIYKALKPGGKVLITMYGKGYGEQSDKFKTYVAQRAYFLKNL
KEIADIANKTGFVNVQTENMTPRFKEILLEERGHLEQNEAEFMSKFTQRE
RDSLISGWTDKLGYIEKDNHNWNFFLAQKPF
Ligand information
Ligand ID
SAH
InChI
InChI=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
InChIKey
ZJUKTBDSGOFHSH-WFMPWKQPSA-N
SMILES
Software
SMILES
CACTVS 3.341
N[CH](CCSC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)C(O)=O
OpenEye OEToolkits 1.5.0
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CSCCC(C(=O)O)N)O)O)N
CACTVS 3.341
N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)C(O)=O
ACDLabs 10.04
O=C(O)C(N)CCSCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[C@@H](C(=O)O)N)O)O)N
Formula
C14 H20 N6 O5 S
Name
S-ADENOSYL-L-HOMOCYSTEINE
ChEMBL
CHEMBL418052
DrugBank
DB01752
ZINC
ZINC000004228232
PDB chain
4ine Chain A Residue 501 [
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Receptor-Ligand Complex Structure
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PDB
4ine
Crystal structure of N-methyl transferase (PMT-2) from Caenorhabditis elegant complexed with S-adenosyl homocysteine and phosphoethanolamine
Resolution
1.45 Å
Binding residue
(original residue number in PDB)
Y187 I204 S205 G232 G234 D254 L255 M259 D281 A282 R298 D299 C300 H303
Binding residue
(residue number reindexed from 1)
Y183 I200 S201 G228 G230 D250 L251 M255 D277 A278 R294 D295 C296 H299
Annotation score
5
Enzymatic activity
Enzyme Commision number
2.1.1.103
: phosphoethanolamine N-methyltransferase.
Gene Ontology
Molecular Function
GO:0000234
phosphoethanolamine N-methyltransferase activity
GO:0000773
phosphatidyl-N-methylethanolamine N-methyltransferase activity
GO:0008168
methyltransferase activity
GO:0008757
S-adenosylmethionine-dependent methyltransferase activity
Biological Process
GO:0006656
phosphatidylcholine biosynthetic process
GO:0008654
phospholipid biosynthetic process
GO:0009058
biosynthetic process
GO:0032259
methylation
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Molecular Function
View graph for
Biological Process
External links
PDB
RCSB:4ine
,
PDBe:4ine
,
PDBj:4ine
PDBsum
4ine
PubMed
UniProt
Q22993
|PMT2_CAEEL Phosphoethanolamine N-methyltransferase 2 (Gene Name=pmt-2)
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