Structure of PDB 2g71 Chain A Binding Site BS02

Receptor Information
>2g71 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]
AAVASAYQRFEPRAYLRNNYAPPRGDLCNPNGVGPWKLRCLAQTFATGEV
SGRTLIDIGSGPTVYQLLSACSHFEDITMTDFLEVNRQELGRWLQEEPGA
FNWSMYSQHACLIEGKGECWQDKERQLRARVKRVLPIDVHQPQPLGAGSP
APLPADALVSAFCLEAVSPDLASFQRALDHITTLLRPGGHLLLIGALEES
WYLAGEARLTVVPVSEEEVREALVRSGYKVRDLRTYIMPAHLQTGVDDVK
GVFFAWAQKVG
Ligand information
Ligand IDFTS
InChIInChI=1S/C13H16F4N2O2S/c14-7-11-5-9-1-2-12(6-10(9)8-18-11)22(20,21)19-4-3-13(15,16)17/h1-2,6,11,18-19H,3-5,7-8H2/t11-/m1/s1
InChIKeyBBUDQLKRZPRPFD-LLVKDONJSA-N
SMILES
SoftwareSMILES
CACTVS 3.385FC[C@H]1Cc2ccc(cc2CN1)[S](=O)(=O)NCCC(F)(F)F
OpenEye OEToolkits 1.7.6c1cc2c(cc1S(=O)(=O)NCCC(F)(F)F)CNC(C2)CF
ACDLabs 12.01c2c1CNC(CF)Cc1ccc2S(=O)(=O)NCCC(F)(F)F
OpenEye OEToolkits 1.7.6c1cc2c(cc1S(=O)(=O)NCCC(F)(F)F)CN[C@H](C2)CF
CACTVS 3.385FC[CH]1Cc2ccc(cc2CN1)[S](=O)(=O)NCCC(F)(F)F
FormulaC13 H16 F4 N2 O2 S
Name(3R)-3-(FLUOROMETHYL)-N-(3,3,3-TRIFLUOROPROPYL)-1,2,3,4-TETRAHYDROISOQUINOLINE-7-SULFONAMIDE;
3(R)-FLUOROMETHYL 7-TRIFLUOROPROPYLSULFONAMIDE 1,2,3,4-TETRAHYDROISOQUINOLINE
ChEMBLCHEMBL177101
DrugBankDB07798
ZINCZINC000013581899
PDB chain2g71 Chain A Residue 3001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2g71 Enzyme Adaptation to Inhibitor Binding: A Cryptic Binding Site in Phenylethanolamine N-Methyltransferase
Resolution2.2 Å
Binding residue
(original residue number in PDB)		Y35 N39 Y40 R44 V53 G54 K57 Y126 F182 E219 Y222
Binding residue
(residue number reindexed from 1)		Y15 N19 Y20 R24 V33 G34 K37 Y106 F162 E199 Y202
Annotation score1
Binding affinityMOAD: Ki=35nM
PDBbind-CN: -logKd/Ki=7.46,Ki=35nM
BindingDB: Ki=220nM
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:2g71, PDBe:2g71, PDBj:2g71
PDBsum2g71
PubMed17845018
UniProtP11086|PNMT_HUMAN Phenylethanolamine N-methyltransferase (Gene Name=PNMT)

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