Structure of PDB 3h0v Chain A Binding Site BS01

Receptor Information
>3h0v Chain A (length=239) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMFVSKRRFILKTCGTTLLLKALVPLLKLARDYSGFDSIQSFFYSRKNFM
KPSHQGYPHRNFQEEIEFLNAIFPNGAAYCMGRMNSDCWYLYTLDFPDQT
LEILMSELDPAVMDQFYMKDGVTAKDVTRESGIRDLIPGSVIDATMFNPC
GYSMNGMKSDGTYWTIHITPEPEFSYVSFETNLSQTSYDDLIRKVVEVFK
PGKFVTTLFVNQKIEGFKRLDCQSAMFNDYNFVFTSFAK
Ligand information
Ligand IDM2T
InChIInChI=1S/C12H19N5O3S/c1-21(2)3-6-8(18)9(19)12(20-6)17-5-16-7-10(13)14-4-15-11(7)17/h4-6,8-9,12,18-19,21H,3H2,1-2H3,(H2,13,14,15)/t6-,8-,9-,12-/m1/s1
InChIKeyQTJGMLRCRBTBIN-WOUKDFQISA-N
SMILES
SoftwareSMILES
CACTVS 3.341C[SH](C)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.5.0CS(C)C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
ACDLabs 10.04n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CS(C)C)N
CACTVS 3.341C[SH](C)C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.5.0CS(C)CC1C(C(C(O1)n2cnc3c2ncnc3N)O)O
FormulaC12 H19 N5 O3 S
Name5'-deoxy-5'-(dimethyl-lambda~4~-sulfanyl)adenosine
ChEMBL
DrugBank
ZINC
PDB chain3h0v Chain A Residue 368 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB3h0v Role of the sulfonium center in determining the ligand specificity of human s-adenosylmethionine decarboxylase.
Resolution2.24 Å
Binding residue
(original residue number in PDB)		F223 C226 G227 Y228 S229 I244 T245 E247
Binding residue
(residue number reindexed from 1)		F147 C150 G151 Y152 S153 I168 T169 E171
Annotation score3
Binding affinityMOAD: ic50=15uM
PDBbind-CN: -logKd/Ki=4.82,IC50=15uM
Enzymatic activity
Catalytic site (original residue number in PDB) S229 H243
Catalytic site (residue number reindexed from 1) S153 H167
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:3h0v, PDBe:3h0v, PDBj:3h0v
PDBsum3h0v
PubMed19527050
UniProtP17707|DCAM_HUMAN S-adenosylmethionine decarboxylase proenzyme (Gene Name=AMD1)

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