Structure of PDB 3iwd Chain B Binding Site BS01

Receptor Information
>3iwd Chain B (length=61) Species: 2336 (Thermotoga maritima) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KSLGRHLVAEFYECDREVLDNVQLIEQEMKQAAYESGATIVTSTFHRFLP
YGVSGVVVISE
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 chain3iwd 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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PDB3iwd Complexes of Thermotoga maritimaS-adenosylmethionine decarboxylase provide insights into substrate specificity.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		F49 Y52 G53
Binding residue
(residue number reindexed from 1)		F48 Y51 G52
Annotation score3
Enzymatic activity
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

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Molecular Function
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Biological Process
External links
PDB RCSB:3iwd, PDBe:3iwd, PDBj:3iwd
PDBsum3iwd
PubMed20124698
UniProtQ9WZC3|SPEH_THEMA S-adenosylmethionine decarboxylase proenzyme (Gene Name=speH)

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