Structure of PDB 3iwd Chain D Binding Site BS02

Receptor Information
>3iwd Chain D (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 D 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 L50 Y52 G53 V54
Binding residue
(residue number reindexed from 1)		F48 L49 Y51 G52 V53
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

View graph for
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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