Structure of PDB 2g72 Chain B Binding Site BS02

Receptor Information
>2g72 Chain B (length=267) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PDSAPGQAAVASAYQRFEPRAYLRNNYAPPRGDLCNPNGVGPWKLRCLAQ
TFATGEVSGRTLIDIGSGPTVYQLLSACSHFEDITMTDFLEVNRQELGRW
LQEEPGAFNWSMYSQHACLIEGKGECWQDKERQLRARVKRVLPIDVHQPQ
PLGAGSPAPLPADALVSAFCLEAVSPDLASFQRALDHITTLLRPGGHLLL
IGALEESWYLAGEARLTVVPVSEEEVREALVRSGYKVRDLRTYIMPAHLQ
TGVDDVKGVFFAWAQKV
Ligand information
Ligand IDF21
InChIInChI=1S/C14H19FN2O2S2/c15-9-13-7-11-1-2-14(8-12(11)10-16-13)21(18,19)17-3-5-20-6-4-17/h1-2,8,13,16H,3-7,9-10H2/t13-/m1/s1
InChIKeySBUKSNPHYWXCDG-CYBMUJFWSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc2c(cc1S(=O)(=O)N3CCSCC3)CN[C@H](C2)CF
ACDLabs 10.04O=S(=O)(N1CCSCC1)c2ccc3c(c2)CNC(CF)C3
CACTVS 3.341FC[CH]1Cc2ccc(cc2CN1)[S](=O)(=O)N3CCSCC3
OpenEye OEToolkits 1.5.0c1cc2c(cc1S(=O)(=O)N3CCSCC3)CNC(C2)CF
CACTVS 3.341FC[C@H]1Cc2ccc(cc2CN1)[S](=O)(=O)N3CCSCC3
FormulaC14 H19 F N2 O2 S2
Name(3R)-3-(FLUOROMETHYL)-7-(THIOMORPHOLIN-4-YLSULFONYL)-1,2,3,4-TETRAHYDROISOQUINOLINE;
3-FLUOROMETHYL 7-THIOMORPHOLINOSULFONAMIDE 1,2,3,4-TETRAHYDROISOQUINOLINE
ChEMBLCHEMBL177749
DrugBankDB07739
ZINCZINC000013581950
PDB chain2g72 Chain B Residue 4002 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB2g72 Enzyme Adaptation to Inhibitor Binding: A Cryptic Binding Site in Phenylethanolamine N-Methyltransferase
Resolution2.0 Å
Binding residue
(original residue number in PDB)		Y35 N39 Y40 R44 V53 K57 F182 E219 Y222 D267
Binding residue
(residue number reindexed from 1)		Y22 N26 Y27 R31 V40 K44 F169 E206 Y209 D254
Annotation score1
Binding affinityMOAD: Ki=315nM
BindingDB: Ki=1200nM
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:2g72, PDBe:2g72, PDBj:2g72
PDBsum2g72
PubMed17845018
UniProtP11086|PNMT_HUMAN Phenylethanolamine N-methyltransferase (Gene Name=PNMT)

[Back to BioLiP]