Structure of PDB 4xrg Chain B Binding Site BS02

Receptor Information
>4xrg Chain B (length=474) Species: 1079 (Blastochloris viridis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DWPVYHRIDGPIVMIGFGSIGRGTLPLIERHFAFDRSKLVVIDPSDEARK
LAEARGVRFIQQAVTRDNYRELLVPLLTAGPGQGFCVNLSVDTSSLDIME
LARENGALYIDTVVEPWLGFYFDPDLKPEARSNYALRETVLAARRNKPGG
TTAVSCCGANPGMVSWFVKQALVNLAADLGVTGEEPTTREEWARLAMDLG
VKGIHIAERDTQRASFPKPFDVFVNTWSVEGFVSEGLQPAELGWGTFERW
MPDNARGHDSGCGAGIYLLQPGANTRVRSWTPTAMAQYGFLVTSNESISI
ADFLTVRDAAGQAVYRPTCHYAYHPCNDAVLSLHEMFGSGKRQSDWRILD
ETEIVDGIDELGVLLYGHGKNAYWYGSQLSIEETRRIAPDQNATGLQVSS
AVLAGMVWALENPNAGIVEADDLDFRRCLEVQTPYLGPVVGVYTDWTPLA
GRPGLFPEDIDTSDPWQFRNVLVR
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 chain4xrg Chain B Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4xrg Comprehensive Structural Characterization of the Bacterial Homospermidine Synthase-an Essential Enzyme of the Polyamine Metabolism.
Resolution1.3 Å
Binding residue
(original residue number in PDB)		N162 E210 W229 E237 S296 Y323
Binding residue
(residue number reindexed from 1)		N160 E208 W227 E235 S294 Y321
Annotation score1
Enzymatic activity
Enzyme Commision number 2.5.1.44: homospermidine synthase.
Gene Ontology
Molecular Function
GO:0016740 transferase activity
GO:0047296 homospermidine synthase activity
GO:0050514 homospermidine synthase (spermidine-specific) activity

View graph for
Molecular Function
External links
PDB RCSB:4xrg, PDBe:4xrg, PDBj:4xrg
PDBsum4xrg
PubMed26776105
UniProtO32323|HSS_BLAVI Homospermidine synthase (Gene Name=hss)

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