Structure of PDB 5yf0 Chain A Binding Site BS01

Receptor Information
>5yf0 Chain A (length=336) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RLEREHFWKIINAFRYYGTSMHERVNRTERQFRSLPANQQKLLPQFLLHL
DKIRKCIDHNQEILLTIVNDCIKIMPASTFDMDKLKSTLKQFVRDWSETG
KAERDACYQPIIKEILKNFPKERWDPSKVNILVPGAGLGRLAWEIAMLGY
ACQGNEWSFFMLFSSNFVLNRCSEINKYKLYPWIHQFSNNRRSADQIRPI
FFPDVDPHSLPPGSNFSMTAGDFQEIYSECNTWDCIATCFFIDTAHNVID
YIDTIWKILKPGGIWINLGPLLYHFENLANELSIELSYEDIKNVVLQYGF
KVEVEKESVLSTYTVNDLSMMKYYYECVLFVVRKPQ
Ligand information
Ligand IDSAM
InChIInChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/t7-,8+,10+,11+,14+,27-/m0/s1
InChIKeyMEFKEPWMEQBLKI-FCKMPRQPSA-N
SMILES
SoftwareSMILES
CACTVS 3.341C[S@@+](CC[C@H](N)C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.5.0C[S+](CCC(C(=O)[O-])N)CC1C(C(C(O1)n2cnc3c2ncnc3N)O)O
CACTVS 3.341C[S+](CC[CH](N)C([O-])=O)C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.5.0C[S@@+](CC[C@@H](C(=O)[O-])N)C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
ACDLabs 10.04[O-]C(=O)C(N)CC[S+](C)CC3OC(n2cnc1c(ncnc12)N)C(O)C3O
FormulaC15 H22 N6 O5 S
NameS-ADENOSYLMETHIONINE
ChEMBLCHEMBL1235831
DrugBank
ZINC
PDB chain5yf0 Chain A Residue 505 [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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PDB5yf0 Molecular basis for histidine N1 position-specific methylation by CARNMT1.
Resolution2.25 Å
Binding residue
(original residue number in PDB)		R167 Y181 G208 E229 W230 M234 D295 F296 C312 F313 F314 T317 Y324 Y386
Binding residue
(residue number reindexed from 1)		R94 Y108 G135 E156 W157 M161 D222 F223 C239 F240 F241 T244 Y251 Y313
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:5yf0, PDBe:5yf0, PDBj:5yf0
PDBsum5yf0
PubMed29463897
UniProtQ8N4J0|CARME_HUMAN Carnosine N-methyltransferase (Gene Name=CARNMT1)

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