Structure of PDB 1n13 Chain C Binding Site BS01

Receptor Information
>1n13 Chain C (length=48) Species: 2190 (Methanocaldococcus jannaschii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
INPLHAYFKLPNTVSLVAGSSEGETPLNAFDGALLNAGIGNVNLIRIS
Ligand information
Ligand IDAG2
InChIInChI=1S/C5H14N4/c6-3-1-2-4-9-5(7)8/h1-4,6H2,(H4,7,8,9)
InChIKeyQYPPJABKJHAVHS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NCCCCNC(N)=N
ACDLabs 10.04[N@H]=C(N)NCCCCN
OpenEye OEToolkits 1.5.0C(CCNC(=N)N)CN
FormulaC5 H14 N4
NameAGMATINE;
(4-AMINOBUTYL)GUANIDINE
ChEMBLCHEMBL58343
DrugBankDB08838
ZINCZINC000001532560
PDB chain1n13 Chain B Residue 7011 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1n13 Pyruvoyl-Dependent Arginine Decarboxylase from Methanococcus jannaschii: Crystal Structures of the Self-Cleaved and S53A Proenzyme Forms
Resolution1.4 Å
Binding residue
(original residue number in PDB)		D35 L38 G44
Binding residue
(residue number reindexed from 1)		D31 L34 G40
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) N47 S52
Catalytic site (residue number reindexed from 1) N43 S48
Enzyme Commision number 4.1.1.19: arginine decarboxylase.
Gene Ontology
Molecular Function
GO:0008792 arginine decarboxylase activity
GO:0016831 carboxy-lyase activity
Biological Process
GO:0006520 amino acid metabolic process
GO:0006527 arginine catabolic process

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Molecular Function
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Biological Process
External links
PDB RCSB:1n13, PDBe:1n13, PDBj:1n13
PDBsum1n13
PubMed12623016
UniProtQ57764|PDAD_METJA Pyruvoyl-dependent arginine decarboxylase (Gene Name=pdaD)

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