Structure of PDB 3anx Chain A Binding Site BS01

Receptor Information
>3anx Chain A (length=312) Species: 300852 (Thermus thermophilus HB8) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MDYGMYFFEHVTPYETLVRRMERVIASGKTPFQDYFLFESKGFGKVLILD
KDVQSTERDEYIYHETLVHPAMLTHPEPKRVLIVGGGEGATLREVLKHPT
VEKAVMVDIDGELVEVAKRHMPEWHQGAFDDPRAVLVIDDARAYLERTEE
RYDVVIIDLTDPVGEDNPARLLYTVEFYRLVKAHLNPGGVMGMQAGMILL
THHRVHPVVHRTVREAFRYVRSYKNHIPGFFLNFGFLLASDAFDPAAFSE
GVIEARIRERNLALRHLTAPYLEAMFVLPKDLLEALEKETMVSTDQNPFY
VTPEGEARQAPY
Ligand information
Ligand IDMTA
InChIInChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1
InChIKeyWUUGFSXJNOTRMR-IOSLPCCCSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CSCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O
CACTVS 3.341CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
ACDLabs 10.04n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CSC)N
CACTVS 3.341CSC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.5.0CSC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
FormulaC11 H15 N5 O3 S
Name5'-DEOXY-5'-METHYLTHIOADENOSINE
ChEMBLCHEMBL277041
DrugBankDB02282
ZINCZINC000004228245
PDB chain3anx Chain A Residue 315 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3anx Crystal structures and enzymatic properties of a triamine/agmatine aminopropyltransferase from Thermus thermophilus
Resolution2.5 Å
Binding residue
(original residue number in PDB)		Q54 G86 D108 I109 D140 A141 D158 L159 T160 L172
Binding residue
(residue number reindexed from 1)		Q54 G86 D108 I109 D140 A141 D158 L159 T160 L172
Annotation score5
Enzymatic activity
Enzyme Commision number 2.5.1.104: N(1)-aminopropylagmatine synthase.
2.5.1.126: norspermine synthase.
2.5.1.22: spermine synthase.
2.5.1.79: thermospermine synthase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004766 spermidine synthase activity
GO:0010487 thermospermine synthase activity
GO:0016740 transferase activity
GO:0016768 spermine synthase activity
GO:0043918 cadaverine aminopropyltransferase activity
GO:0043919 agmatine aminopropyltransferase activity
Biological Process
GO:0006596 polyamine biosynthetic process
GO:0008295 spermidine biosynthetic process
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3anx, PDBe:3anx, PDBj:3anx
PDBsum3anx
PubMed21458463
UniProtQ5SK28|SPEE_THET8 Polyamine aminopropyltransferase (Gene Name=speE)

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