Structure of PDB 6ws1 Chain B Binding Site BS01

Receptor Information
>6ws1 Chain B (length=266) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DSAPGQAAVASAYQRFEPRAYLRNNYAPPRGDLCNPNGVGPWKLRCLAQT
FATGEVSGRTLIDIGSGPTVYQLLSACSHFEDITMTDFLEVNRQELGRWL
QEEPGAFNWSMYSQHACLIEGKGECWQDKERQLRARVKRVLPIDVHQPQP
LGAGSPAPLPADALVSAFCLEAVSPDLASFQRALDHITTLLRPGGHLLLI
GALEESWYLAGEARLTVVPVSEEEVREALVRSGYKVRDLRTYIMPAHLQT
GVDDVKGVFFAWAQKV
Ligand information
Ligand IDU87
InChIInChI=1S/C26H34Cl2N8O5/c27-16-4-3-14-13(8-31-9-15(14)19(16)28)2-1-6-35(7-5-17(29)26(39)40)10-18-21(37)22(38)25(41-18)36-12-34-20-23(30)32-11-33-24(20)36/h3-4,11-13,17-18,21-22,25,31,37-38H,1-2,5-10,29H2,(H,39,40)(H2,30,32,33)/t13-,17-,18+,21+,22+,25+/m0/s1
InChIKeyLJUSEDZPCVZRMF-RYHYOYCJSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(c(c2c1C(CNC2)CCCN(CCC(C(=O)O)N)CC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)Cl)Cl
CACTVS 3.385N[CH](CCN(CCC[CH]1CNCc2c(Cl)c(Cl)ccc12)C[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)C(O)=O
ACDLabs 12.01C(=O)(O)C(N)CCN(CCCC1c2c(CNC1)c(c(cc2)Cl)Cl)CC3C(C(C(O3)n5c4ncnc(c4nc5)N)O)O
OpenEye OEToolkits 2.0.7c1cc(c(c2c1[C@H](CNC2)CCCN(CC[C@@H](C(=O)O)N)C[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)Cl)Cl
CACTVS 3.385N[C@@H](CCN(CCC[C@H]1CNCc2c(Cl)c(Cl)ccc12)C[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)C(O)=O
FormulaC26 H34 Cl2 N8 O5
Name5'-([(3S)-3-amino-3-carboxypropyl]{3-[(4R)-7,8-dichloro-1,2,3,4-tetrahydroisoquinolin-4-yl]propyl}amino)-5'-deoxyadenosine
ChEMBL
DrugBank
ZINC
PDB chain6ws1 Chain B Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6ws1 Transition-State Analogues of PhenylethanolamineN-Methyltransferase.
Resolution2.76 Å
Binding residue
(original residue number in PDB)		Y27 Y35 Y40 S80 T83 Y85 D101 F102 L103 I157 D158 V159 A181 F182 V187 E219 Y222
Binding residue
(residue number reindexed from 1)		Y13 Y21 Y26 S66 T69 Y71 D87 F88 L89 I143 D144 V145 A167 F168 V173 E205 Y208
Annotation score2
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:6ws1, PDBe:6ws1, PDBj:6ws1
PDBsum6ws1
PubMed32702980
UniProtP11086|PNMT_HUMAN Phenylethanolamine N-methyltransferase (Gene Name=PNMT)

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