Structure of PDB 7xii Chain A Binding Site BS02
Receptor Information
>7xii Chain A (length=286) Species:
181486
(Pyrobaculum calidifontis) [
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VPGPITLIEPLSGNTSLLIKINAIHSVKKSPYQEIIIADTEDYGRVLILD
DYIQSSYVDEQYYHESLVHPAMATHPNPRDVLILGGGEGATLREALKHGT
VKRAVMVDIDRDVVELSRAYLPQMHQGAFDDPRAKVVIQDGFVYVEEAIK
AGDKYDVIIMDLTDPYSSDIAKQLYTREFFAKIRRILNDDGVVVTQAGNS
FYFPAEYDMVLEGVKANFPIVAEYEVWIPSFGYAVNFILGSLRYDPHALT
PSEVDERLRARGVKTAFYTGRVHLALMNMPIHRKLR
Ligand information
Ligand ID
AG3
InChI
InChI=1S/C8H21N5/c9-4-3-6-12-5-1-2-7-13-8(10)11/h12H,1-7,9H2,(H4,10,11,13)
InChIKey
XYCUJKFFVBCJEF-UHFFFAOYSA-N
SMILES
Software
SMILES
ACDLabs 10.04
[N@H]=C(N)NCCCCNCCCN
OpenEye OEToolkits 1.5.0
[H]N=C(N)NCCCCNCCCN
CACTVS 3.341
NCCCNCCCCNC(N)=N
OpenEye OEToolkits 1.5.0
[H]/N=C(/N)\NCCCCNCCCN
Formula
C8 H21 N5
Name
1-{4-[(3-aminopropyl)amino]butyl}guanidine;
N1-aminopropylagmatine
ChEMBL
DrugBank
ZINC
PDB chain
7xii Chain A Residue 302 [
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Receptor-Ligand Complex Structure
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PDB
7xii
Substrate Specificity of an Aminopropyltransferase and the Biosynthesis Pathway of Polyamines in the Hyperthermophilic Crenarchaeon Pyrobaculum calidifontis.
Resolution
2.25 Å
Binding residue
(original residue number in PDB)
E12 I56 Q57 Y66 H67 E91 D164 L165 D167 F234
Binding residue
(residue number reindexed from 1)
E9 I53 Q54 Y63 H64 E88 D161 L162 D164 F231
Annotation score
2
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
PDBsum
7xii
PubMed
UniProt
A3MU81
|SPEE_PYRCJ Polyamine aminopropyltransferase (Gene Name=speE)
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