Structure of PDB 2g70 Chain A Binding Site BS02

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 5001 [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)		Y35 N39 Y40 V53 F182 E219 Y222 M258
Binding residue
(residue number reindexed from 1)		Y16 N20 Y21 V34 F163 E200 Y203 M239
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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