Structure of PDB 3h0w Chain B Binding Site BS01

Receptor Information
>3h0w Chain B (length=61) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AHFFEGTEKLLEVWFSRQQPQGSGDLRTIPRSEWDILLKDVQCSIISVTK
TDKQEAYVLSE
Ligand information
Ligand IDN8M
InChIInChI=1S/C13H20N6O3/c1-6-17-8-11(14)15-5-16-12(8)19(6)13-10(21)9(20)7(22-13)4-18(2)3/h5,7,9-10,13,20-21H,4H2,1-3H3,(H2,14,15,16)/t7-,9-,10-,13-/m1/s1
InChIKeyBDRUNDKEQQVJJG-QYVSTXNMSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CN(C)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2c(C)nc3c(N)ncnc23
OpenEye OEToolkits 1.5.0Cc1nc2c(ncnc2n1C3C(C(C(O3)CN(C)C)O)O)N
OpenEye OEToolkits 1.5.0Cc1nc2c(ncnc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)CN(C)C)O)O)N
CACTVS 3.341CN(C)C[CH]1O[CH]([CH](O)[CH]1O)n2c(C)nc3c(N)ncnc23
ACDLabs 10.04n2c1c(ncnc1n(c2C)C3OC(C(O)C3O)CN(C)C)N
FormulaC13 H20 N6 O3
Name5'-deoxy-5'-(dimethylamino)-8-methyladenosine
ChEMBLCHEMBL516214
DrugBank
ZINCZINC000040406101
PDB chain3h0w Chain A Residue 368 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3h0w Role of the sulfonium center in determining the ligand specificity of human s-adenosylmethionine decarboxylase.
Resolution1.81 Å
Binding residue
(original residue number in PDB)		F7 S66 E67
Binding residue
(residue number reindexed from 1)		F4 S60 E61
Annotation score2
Binding affinityPDBbind-CN: -logKd/Ki=6.22,IC50=600nM
BindingDB: IC50=600nM
Enzymatic activity
Catalytic site (original residue number in PDB) E67
Catalytic site (residue number reindexed from 1) E61
Enzyme Commision number 4.1.1.50: adenosylmethionine decarboxylase.
Gene Ontology
Molecular Function
GO:0004014 adenosylmethionine decarboxylase activity
Biological Process
GO:0008295 spermidine biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3h0w, PDBe:3h0w, PDBj:3h0w
PDBsum3h0w
PubMed19527050
UniProtP17707|DCAM_HUMAN S-adenosylmethionine decarboxylase proenzyme (Gene Name=AMD1)

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