Structure of PDB 2zsu Chain E Binding Site BS01

Receptor Information
>2zsu Chain E (length=279) Species: 53953 (Pyrococcus horikoshii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RDMEFIEWYPRGYGVAFKVKRKILEEQSEYQKIEVYETEGFGKLLAIDGT
VQLVTEGEKSYHEPLVHPAMLAHPNPRRVLIIGGGDGGAIREVLKHEEVE
EVIMVEIDKKVIEISAKYIGIDGGILEKMLSDKHEKGKLIIGDGVKFIEE
NSGFDVIIVDSTDPVGPAEMLFSEEFYKNAYRALNDPGIYVTQAGSVYLF
TDEFLTAYRKMRKVFDKVYYYSFPVIGYASPWAFLVGVKGSIDFMKVDAE
KGKKLGLEYYDPDKHETLFQMPRYIVQML
Ligand information
Ligand IDAG3
InChIInChI=1S/C8H21N5/c9-4-3-6-12-5-1-2-7-13-8(10)11/h12H,1-7,9H2,(H4,10,11,13)
InChIKeyXYCUJKFFVBCJEF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04[N@H]=C(N)NCCCCNCCCN
OpenEye OEToolkits 1.5.0[H]N=C(N)NCCCCNCCCN
CACTVS 3.341NCCCNCCCCNC(N)=N
OpenEye OEToolkits 1.5.0[H]/N=C(/N)\NCCCCNCCCN
FormulaC8 H21 N5
Name1-{4-[(3-aminopropyl)amino]butyl}guanidine;
N1-aminopropylagmatine
ChEMBL
DrugBank
ZINC
PDB chain2zsu Chain E Residue 1003 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2zsu Crystal structure of spermidine synthase from Pyrococcus horikoshii OT3
Resolution2.2 Å
Binding residue
(original residue number in PDB)		E8 V52 Q53 H63 D87 D161 S162 D164 Y229 W233
Binding residue
(residue number reindexed from 1)		E7 V51 Q52 H62 D86 D160 S161 D163 Y228 W232
Annotation score2
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:0016740 transferase activity
GO:0016765 transferase activity, transferring alkyl or aryl (other than methyl) groups
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:2zsu, PDBe:2zsu, PDBj:2zsu
PDBsum2zsu
PubMed
UniProtO57950|SPEE_PYRHO Polyamine aminopropyltransferase (Gene Name=speE)

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