Structure of PDB 3h0w Chain A Binding Site BS01

Receptor Information
>3h0w Chain A (length=238) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMFVSKRRFILKTCGTTLLLKALVPLLKLARDYSGFDSIQSFFYSRKNFM
KPSHQGYPHRNFQEEIEFLNAIFPNGAAYCMGRMNSDCWYLYTLDFDQTL
EILMSELDPAVMDQFYMKDGVTAKDVTRESGIRDLIPGSVIDATMFNPCG
YSMNGMKSDGTYWTIHITPEPEFSYVSFETNLSQTSYDDLIRKVVEVFKP
GKFVTTLFVNQKIEGFKRLDCQSAMFNDYNFVFTSFAK
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)		F223 C226 G227 Y228 I244 T245 E247
Binding residue
(residue number reindexed from 1)		F146 C149 G150 Y151 I167 T168 E170
Annotation score2
Binding affinityMOAD: ic50=600nM
PDBbind-CN: -logKd/Ki=6.22,IC50=600nM
BindingDB: IC50=600nM
Enzymatic activity
Catalytic site (original residue number in PDB) S229 H243
Catalytic site (residue number reindexed from 1) S152 H166
Enzyme Commision number 4.1.1.50: adenosylmethionine decarboxylase.
Gene Ontology
Molecular Function
GO:0004014 adenosylmethionine decarboxylase activity
Biological Process
GO:0006597 spermine biosynthetic 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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