Structure of PDB 2an5 Chain A Binding Site BS02

Receptor Information
>2an5 Chain A (length=258) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VASAYQRFEPRAYLRNNYAPPRGDLCNPNGVGPWKLRCLAQTFATGEVSG
RTLIDIGSGPTVYQLLSACSHFEDITMTDFLEVNRQELGRWLQEEPGAFN
WSMYSQHACLIEGKGECWQDKERQLRARVKRVLPIDVHQPQPLGAGSPAP
LPADALVSAFCLEAVSPDLASFQRALDHITTLLRPGGHLLLIGALEESWY
LAGEARLTVVPVSEEEVREALVRSGYKVRDLRTYIMPAHLQTGVDDVKGV
FFAWAQKV
Ligand information
Ligand IDTTL
InChIInChI=1S/C10H13NO/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-4,9-10,12H,5-6,11H2/t9-,10-/m0/s1
InChIKeyIIMSEFZOOYSTDO-UWVGGRQHSA-N
SMILES
SoftwareSMILES
CACTVS 3.341N[C@H]1CCc2ccccc2[C@@H]1O
CACTVS 3.341N[CH]1CCc2ccccc2[CH]1O
OpenEye OEToolkits 1.5.0c1ccc2c(c1)CCC(C2O)N
OpenEye OEToolkits 1.5.0c1ccc2c(c1)CC[C@@H]([C@H]2O)N
ACDLabs 10.04OC2c1ccccc1CCC2N
FormulaC10 H13 N O
NameTRANS-(1S,2S)-2-AMINO-1,2,3,4-TETRAHYDRONAPHTHALEN-1-OL;
TRANS-(1S,2S)-1-HYDROXY-2-AMINO-1,2,3,4 TETRAHYDRONAPHTHALENE, TRANS-(1S,2S)-2-AMINO-1-TETRALOL
ChEMBLCHEMBL46439
DrugBankDB08654
ZINCZINC000008699423
PDB chain2an5 Chain A Residue 1401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2an5 Mode of binding of methyl acceptor substrates to the adrenaline-synthesizing enzyme phenylethanolamine N-methyltransferase: implications for catalysis
Resolution2.5 Å
Binding residue
(original residue number in PDB)		Y35 R44 K57 F182 E219 V269
Binding residue
(residue number reindexed from 1)		Y13 R22 K35 F160 E197 V247
Annotation score1
Binding affinityMOAD: Ki=2.1uM
PDBbind-CN: -logKd/Ki=5.68,Ki=2.1uM
Enzymatic activity
Enzyme Commision number 2.1.1.28: phenylethanolamine N-methyltransferase.
Gene Ontology
Molecular Function
GO:0004603 phenylethanolamine N-methyltransferase activity
GO:0005515 protein binding
GO:0008168 methyltransferase activity
Biological Process
GO:0032259 methylation
GO:0042418 epinephrine biosynthetic process
GO:0042423 catecholamine biosynthetic process
Cellular Component
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2an5, PDBe:2an5, PDBj:2an5
PDBsum2an5
PubMed16363801
UniProtP11086|PNMT_HUMAN Phenylethanolamine N-methyltransferase (Gene Name=PNMT)

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