Structure of PDB 5yf1 Chain B Binding Site BS02

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 ID8V0
InChIInChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1
InChIKeyCQOVPNPJLQNMDC-ZETCQYMHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1c(nc[nH]1)C[C@@H](C(=O)O)NC(=O)CCN
CACTVS 3.385NCCC(=O)N[CH](Cc1c[nH]cn1)C(O)=O
CACTVS 3.385NCCC(=O)N[C@@H](Cc1c[nH]cn1)C(O)=O
OpenEye OEToolkits 2.0.6c1c(nc[nH]1)CC(C(=O)O)NC(=O)CCN
FormulaC9 H14 N4 O3
Name(2~{S})-2-(3-azanylpropanoylamino)-3-(1~{H}-imidazol-4-yl)propanoic acid
ChEMBLCHEMBL242948
DrugBankDB11695
ZINCZINC000002040854
PDB chain5yf1 Chain B Residue 502 [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)		F313 D316 H347 Y386 Y398
Binding residue
(residue number reindexed from 1)		F255 D258 H289 Y328 Y340
Annotation score5
Binding affinityMOAD: Kd=0.52mM
PDBbind-CN: -logKd/Ki=3.28,Kd=0.52mM
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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