Structure of PDB 3h0v Chain B Binding Site BS01

Receptor Information
>3h0v Chain B (length=58) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HFFEGTEKLLEVWFSRQQGSGDLRTIPRSEWDILLKDVQCSIISVTKTDK
QEAYVLSE
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
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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)		F7 S66 E67
Binding residue
(residue number reindexed from 1)		F3 S57 E58
Annotation score3
Binding affinityPDBbind-CN: -logKd/Ki=4.82,IC50=15uM
Enzymatic activity
Catalytic site (original residue number in PDB) E67
Catalytic site (residue number reindexed from 1) E58
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:3h0v, PDBe:3h0v, PDBj:3h0v
PDBsum3h0v
PubMed19527050
UniProtP17707|DCAM_HUMAN S-adenosylmethionine decarboxylase proenzyme (Gene Name=AMD1)

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