Structure of PDB 5yf2 Chain A Binding Site BS01

Receptor Information
>5yf2 Chain A (length=337) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EERLEREHFWKIINAFRYYGTSMHERVNRTERQFRSLPANQQKLLPQFLL
HLDKIRKCIDHNQEILLTIVNDCIIMPASTFDMDKLKSTLKQFVRDWSET
GKAERDACYQPIIKEILKNFPKERWDPSKVNILVPGAGLGRLAWEIAMLG
YACQGNEWSFFMLFSSNFVLNRCSEINKYKLYPWIHQFSNNRRSADQIRP
IFFPDVDPHSLPPGSNFSMTAGDFQEIYSECNTWDCIATCFFIDTAHNVI
DYIDTIWKILKPGGIWINLGPLLYHFENLANELSIELSYEDIKNVVLQYG
FKVEVEKESVLSTYTVNDLSMMKYYYECVLFVVRKPQ
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 chain5yf2 Chain A Residue 501 [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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PDB5yf2 Molecular basis for histidine N1 position-specific methylation by CARNMT1.
Resolution2.802 Å
Binding residue
(original residue number in PDB)		R167 Y181 G208 N228 E229 W230 D295 F296 C312 F313 F314 T317 Y324
Binding residue
(residue number reindexed from 1)		R95 Y109 G136 N156 E157 W158 D223 F224 C240 F241 F242 T245 Y252
Annotation score5
Enzymatic activity
Enzyme Commision number 2.1.1.22: carnosine N-methyltransferase.
Gene Ontology
Molecular Function
GO:0008757 S-adenosylmethionine-dependent methyltransferase activity

View graph for
Molecular Function
External links
PDB RCSB:5yf2, PDBe:5yf2, PDBj:5yf2
PDBsum5yf2
PubMed29463897
UniProtQ8N4J0|CARME_HUMAN Carnosine N-methyltransferase (Gene Name=CARNMT1)

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