Structure of PDB 5yf1 Chain B Binding Site BS01

Receptor Information
>5yf1 Chain B (length=351) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EEEERLEREHFWKIINAFRYYGTSMHERVNRTERQFRSLPANQQKLLPQF
LLHLDKIRKCIDHNQEILLTIVNDCIHMFENKEYGEGKIMPASTFDMDKL
KSTLKQFVRDWSETGKAERDACYQPIIKEILKNFPKERWDPSKVNILVPG
AGLGRLAWEIAMLGYACQGNEWSFFMLFSSNFVLNRCSEINKYKLYPWIH
QFSNNRRSADQIRPIFFPDVDPHSLPPGSNFSMTAGDFQEIYSECNTWDC
IATCFFIDTAHNVIDYIDTIWKILKPGGIWINLGPLLYHFENLANELSIE
LSYEDIKNVVLQYGFKVEVEKESVLSTYTVNDLSMMKYYYECVLFVVRKP
Q
Ligand information
Ligand IDSFG
InChIInChI=1S/C15H23N7O5/c16-6(1-2-7(17)15(25)26)3-8-10(23)11(24)14(27-8)22-5-21-9-12(18)19-4-20-13(9)22/h4-8,10-11,14,23-24H,1-3,16-17H2,(H,25,26)(H2,18,19,20)/t6-,7-,8+,10+,11+,14+/m0/s1
InChIKeyLMXOHSDXUQEUSF-YECHIGJVSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)C[C@H](CC[C@@H](C(=O)O)N)N)O)O)N
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CC(CCC(C(=O)O)N)N)O)O)N
CACTVS 3.370N[CH](CC[CH](N)C(O)=O)C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
CACTVS 3.370N[C@@H](CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
ACDLabs 12.01O=C(O)C(N)CCC(N)CC3OC(n2cnc1c(ncnc12)N)C(O)C3O
FormulaC15 H23 N7 O5
NameSINEFUNGIN;
ADENOSYL-ORNITHINE
ChEMBLCHEMBL1214186
DrugBankDB01910
ZINCZINC000004217451
PDB chain5yf1 Chain B 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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PDB5yf1 Molecular basis for histidine N1 position-specific methylation by CARNMT1.
Resolution2.399 Å
Binding residue
(original residue number in PDB)		R167 Y181 G208 E229 W230 F296 C312 F313 F314 T317 Y324 Y386
Binding residue
(residue number reindexed from 1)		R109 Y123 G150 E171 W172 F238 C254 F255 F256 T259 Y266 Y328
Annotation score3
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:5yf1, PDBe:5yf1, PDBj:5yf1
PDBsum5yf1
PubMed29463897
UniProtQ8N4J0|CARME_HUMAN Carnosine N-methyltransferase (Gene Name=CARNMT1)

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