Structure of PDB 6bq5 Chain B Binding Site BS01

Receptor Information
>6bq5 Chain B (length=292) Species: 3880 (Medicago truncatula) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KSCWYEEEIEENLRWCFALNSILHTGASQYQDIALLDTKPFGKALVLDGK
LQSAETDEFIYHECLVHPALLHHPMPKNVFIMGGGEGSTARELLRHKTID
KVVMCDIDEEVVEFCKSYLVVNKEAFHDSRLEVVINDAKAELEGKEEKYD
VIVGDLADPIEGGPCYKLYTKDFYELTLKPKLKKGGIFVTQAGPAGIFSH
TEVFSCIYNTLRQVFKYVVPYSAHIPSYADIWGWVLASDSPLDLSAEELD
IRMRQRIIEENRYLDGKTFVSSSTLSKAVRNSLNNETHVYTE
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 chain6bq5 Chain B Residue 402 [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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PDB6bq5 Crystal structure of thermospermine synthase fromMedicago truncatulaand substrate discriminatory features of plant aminopropyltransferases.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		Q54 D129 I130 D160 A161 L179 A180 C188
Binding residue
(residue number reindexed from 1)		Q31 D106 I107 D137 A138 L156 A157 C165
Annotation score5
Enzymatic activity
Enzyme Commision number 2.5.1.16: spermidine synthase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004766 spermidine synthase activity
GO:0010487 thermospermine synthase activity
GO:0016740 transferase activity
Biological Process
GO:0006596 polyamine biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6bq5, PDBe:6bq5, PDBj:6bq5
PDBsum6bq5
PubMed29367265
UniProtG7K2D1

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