Structure of PDB 2g70 Chain A Binding Site BS03

Receptor Information
>2g70 Chain A (length=261) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QAAVASAYQRFEPRAYLRNNYAPPRGDLCNPNGVGPWKLRCLAQTFATGE
VSGRTLIDIGSGPTVYQLLSACSHFEDITMTDFLEVNRQELGRWLQEEPG
AFNWSMYSQHACLIEGKGECWQDKERQLRARVKRVLPIDVHQPQPLGAGS
PAPLPADALVSAFCLEAVSPDLASFQRALDHITTLLRPGGHLLLIGALEE
SWYLAGEARLTVVPVSEEEVREALVRSGYKVRDLRTYIMPAHLQTGVDDV
KGVFFAWAQKV
Ligand information
Ligand IDHNT
InChIInChI=1S/C10H12N2O3/c13-6-9-3-7-1-2-10(12(14)15)4-8(7)5-11-9/h1-2,4,9,11,13H,3,5-6H2/t9-/m1/s1
InChIKeyRNUCRXHRBPLYTA-SECBINFHSA-N
SMILES
SoftwareSMILES
CACTVS 3.341OC[CH]1Cc2ccc(cc2CN1)[N+]([O-])=O
CACTVS 3.341OC[C@H]1Cc2ccc(cc2CN1)[N+]([O-])=O
OpenEye OEToolkits 1.5.0c1cc2c(cc1[N+](=O)[O-])CNC(C2)CO
ACDLabs 10.04[O-][N+](=O)c1ccc2c(c1)CNC(C2)CO
OpenEye OEToolkits 1.5.0c1cc2c(cc1[N+](=O)[O-])CN[C@H](C2)CO
FormulaC10 H12 N2 O3
Name[(3R)-7-NITRO-1,2,3,4-TETRAHYDROISOQUINOLIN-3-YL]METHANOL;
3(R)-HYDROXYMETHYL 7-NITRO 1,2,3,4-TETRAHYDROISOQUINOLINE
ChEMBLCHEMBL293700
DrugBankDB07906
ZINCZINC000013797973
PDB chain2g70 Chain A Residue 5003 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2g70 Enzyme Adaptation to Inhibitor Binding: A Cryptic Binding Site in Phenylethanolamine N-Methyltransferase
Resolution2.4 Å
Binding residue
(original residue number in PDB)		V250 R251 L253
Binding residue
(residue number reindexed from 1)		V231 R232 L234
Annotation score1
Binding affinityMOAD: Ki=17nM
PDBbind-CN: -logKd/Ki=7.77,Ki=17nM
BindingDB: Ki=17nM
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:2g70, PDBe:2g70, PDBj:2g70
PDBsum2g70
PubMed17845018
UniProtP11086|PNMT_HUMAN Phenylethanolamine N-methyltransferase (Gene Name=PNMT)

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