Structure of PDB 2aot Chain B Binding Site BS01

Receptor Information
>2aot 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
TSNLENVKFAWHKETSSEYQSRMLEKKELQKWDFIHMIQMLYYVKDIPAT
LKFFHSLLGTNAKMLIIVVSGSSGWDKLWKKYGSRFPQDDLCQYITSDDL
TQMLDNLGLKYECYDLLSTMDISDCFIDGNENGDLLWDFLTETCNFNATA
PPDLRAELGKDLQEPEFSAKKEGKVLFNNTLSFIVIEA
Ligand information
Ligand ID2PM
InChIInChI=1S/C17H21NO/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3
InChIKeyZZVUWRFHKOJYTH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O(CCN(C)C)C(c1ccccc1)c2ccccc2
CACTVS 3.341
OpenEye OEToolkits 1.5.0		CN(C)CCOC(c1ccccc1)c2ccccc2
FormulaC17 H21 N O
NameN-[2-(BENZHYDRYLOXY)ETHYL]-N,N-DIMETHYLAMINE;
DIPHENHYDRAMINE;
ANTISTOMINUM;
BENZHYDRAMINE
ChEMBLCHEMBL657
DrugBankDB01075
ZINCZINC000000020244
PDB chain2aot 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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PDB2aot Structural basis for inhibition of histamine N-methyltransferase by diverse drugs
Resolution1.9 Å
Binding residue
(original residue number in PDB)		Y15 F22 Y146 W179 W183 C196 Q197 Y198 F243 E246
Binding residue
(residue number reindexed from 1)		Y11 F18 Y142 W175 W179 C192 Q193 Y194 F239 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:2aot, PDBe:2aot, PDBj:2aot
PDBsum2aot
PubMed16168438
UniProtP50135|HNMT_HUMAN Histamine N-methyltransferase (Gene Name=HNMT)

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