Structure of PDB 7xii Chain B Binding Site BS02

Receptor Information
>7xii Chain B (length=288) Species: 181486 (Pyrobaculum calidifontis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RKVPGPITLIEPLSGNTSLLIKINAIHSVKKSPYQEIIIADTEDYGRVLI
LDDYIQSSYVDEQYYHESLVHPAMATHPNPRDVLILGGGEGATLREALKH
GTVKRAVMVDIDRDVVELSRAYLPQMHQGAFDDPRAKVVIQDGFVYVEEA
IKAGDKYDVIIMDLTDPYSSDIAKQLYTREFFAKIRRILNDDGVVVTQAG
NSFYFPAEYDMVLEGVKANFPIVAEYEVWIPSFGYAVNFILGSLRYDPHA
LTPSEVDERLRARGVKTAFYTGRVHLALMNMPIHRKLR
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 chain7xii Chain B Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7xii Substrate Specificity of an Aminopropyltransferase and the Biosynthesis Pathway of Polyamines in the Hyperthermophilic Crenarchaeon Pyrobaculum calidifontis.
Resolution2.25 Å
Binding residue
(original residue number in PDB)		E12 I56 Q57 Y66 H67 E91 D164 L165 D167 F234 Y236
Binding residue
(residue number reindexed from 1)		E11 I55 Q56 Y65 H66 E90 D163 L164 D166 F233 Y235
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:7xii, PDBe:7xii, PDBj:7xii
PDBsum7xii
PubMed
UniProtA3MU81|SPEE_PYRCJ Polyamine aminopropyltransferase (Gene Name=speE)

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