Structure of PDB 6j26 Chain B Binding Site BS03

Receptor Information
>6j26 Chain B (length=353) Species: 69014 (Thermococcus kodakarensis KOD1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SHMREIIERVKEKTTIPVYERTIENVLSAIQASGDVWRIVDLSEEPLPLV
VAVVTALYELGYVAFENNQVILTRKGKELVEKYGIGPRADYTCSHCQGRT
VEIDAFSELLEQFKEITRDRPEPAHQFDQAYVTPETTVARVALMHSRGDL
ENKEVFVLGDDDLTSVALMLSGLPKRIAVLDIDERLTKFIEKAADEIGYE
NIEIFTFDLRKPLPDYALHKFDTFITDPPETVEAIRAFVGRGIATLKGPG
CAGYFGITRRESSLDKWREIQRVLLNEFGVVITDIIRNFNEYVNWGYVEE
TRAWRLLPIKVKPSYNWYKSYMFRIQTLEGSKGFEDEITVGQELYDDEES
STT
Ligand information
Ligand IDB5L
InChIInChI=1S/C13H34N5/c14-6-1-2-10-18(11-3-7-15,12-4-8-16)13-5-9-17/h1-17H2/q+1/p+4
InChIKeyFMTAVYOBEGHWPT-UHFFFAOYSA-R
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6C(CC[N+](CCC[NH3+])(CCC[NH3+])CCC[NH3+])C[NH3+]
CACTVS 3.385[NH3+]CCCC[N+](CCC[NH3+])(CCC[NH3+])CCC[NH3+]
ACDLabs 12.01C([N+](CCC[NH3+])(CCC[NH3+])CCC[NH3+])CCC[NH3+]
FormulaC13 H38 N5
NameN~1~,N~1~,N~1~-tris(3-azaniumylpropyl)butane-1,4-diaminium;
N4-bis(aminopropyl)spermidine
ChEMBL
DrugBank
ZINC
PDB chain6j26 Chain B Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6j26 The C-terminal flexible region of branched-chain polyamine synthase facilitates substrate specificity and catalysis.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		D126 A128 D159 D160 D225 P226 E228 G254 T256 E259 Y290 Y295 Y316 T350
Binding residue
(residue number reindexed from 1)		D128 A130 D161 D162 D227 P228 E230 G256 T258 E261 Y292 Y297 Y318 T352
Annotation score5
Enzymatic activity
Enzyme Commision number 2.5.1.128: N(4)-bis(aminopropyl)spermidine synthase.
Gene Ontology
Molecular Function
GO:0016740 transferase activity
GO:0016765 transferase activity, transferring alkyl or aryl (other than methyl) groups
Biological Process
GO:0006596 polyamine biosynthetic process
GO:0009058 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:6j26, PDBe:6j26, PDBj:6j26
PDBsum6j26
PubMed31162806
UniProtQ5JIZ3|BPSA_THEKO N(4)-bis(aminopropyl)spermidine synthase (Gene Name=bpsA)

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