Structure of PDB 2aow Chain B Binding Site BS01

Receptor Information
>2aow Chain B (length=288) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MRSLFSDHGKYVESFRRFLNHSTEHQCMQEFMDKKLPGIIGRIGDTKSEI
KILSIGGGAGEIDLQILSKVQAQYPGVCINNEVVEPSAEQIAKYKELVAK
ISNLENVKFAWHKETSSEYQSRMLEKKELQKWDFIHMIQMLYYVKDIPAT
LKFFHSLLGTNAKMLIIVVSGSSGWDKLWKKYGSRFPQDDLCQYITSDDL
TQMLDNLGLKYECYDLLSTMDISDCFIDGNENGDLLWDFLTETCNFNATA
PPDLRAELGKDLQEPEFSAKKEGKVLFNNTLSFIVIEA
Ligand information
Ligand IDTHA
InChIInChI=1S/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15)
InChIKeyYLJREFDVOIBQDA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Nc1c2CCCCc2nc3ccccc13
OpenEye OEToolkits 1.5.0c1ccc2c(c1)c(c3c(n2)CCCC3)N
ACDLabs 10.04n1c3c(c(c2c1cccc2)N)CCCC3
FormulaC13 H14 N2
NameTACRINE
ChEMBLCHEMBL95
DrugBankDB00382
ZINCZINC000019014866
PDB chain2aow Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2aow Structural basis for inhibition of histamine N-methyltransferase by diverse drugs
Resolution2.97 Å
Binding residue
(original residue number in PDB)		F22 E28 Y146 Y147 W179 W183 C196 E246
Binding residue
(residue number reindexed from 1)		F18 E24 Y142 Y143 W175 W179 C192 E242
Annotation score1
Enzymatic activity
Enzyme Commision number 2.1.1.8: histamine N-methyltransferase.
Gene Ontology
Molecular Function
GO:0008168 methyltransferase activity
GO:0008170 N-methyltransferase activity
GO:0046539 histamine N-methyltransferase activity
Biological Process
GO:0001692 histamine metabolic process
GO:0001695 histamine catabolic process
GO:0006548 L-histidine catabolic process
GO:0007585 respiratory gaseous exchange by respiratory system
GO:0032259 methylation
Cellular Component
GO:0005654 nucleoplasm
GO:0005737 cytoplasm
GO:0005813 centrosome
GO:0005829 cytosol
GO:0070062 extracellular exosome

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2aow, PDBe:2aow, PDBj:2aow
PDBsum2aow
PubMed16168438
UniProtP50135|HNMT_HUMAN Histamine N-methyltransferase (Gene Name=HNMT)

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