Structure of PDB 3nio Chain A Binding Site BS01

Receptor Information
>3nio Chain A (length=316) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NLHQPLGGNEMPRFGGIATMMRLPHVQSPAELDALDAAFVGVPLDIGTSL
RSGTRFGPREIRAESVMIRPYNMATGAAPFDSLNVADIGDVAINTFNLLE
AVRIIEQEYDRILGHGILPLTLGGDHTITLPILRAIKKKHGKVGLVHVDA
HADVNDHMFGEKIAHGTTFRRAVEEDLLDCDRVVQIGLRAQGYTAEDFNW
SRKQGFRVVQAEECWHKSLEPLMAEVREKVGGGPVYLSFDIDGIDPAWAP
GTGTPEIGGLTTIQAMEIIRGCQGLDLIGCDLVEVSPPYDTTGNTSLLGA
NLLYEMLCVLPGVVRR
Ligand information
Ligand IDMN
InChIInChI=1S/Mn/q+2
InChIKeyWAEMQWOKJMHJLA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Mn+2]
CACTVS 3.341[Mn++]
FormulaMn
NameMANGANESE (II) ION
ChEMBL
DrugBankDB06757
ZINC
PDB chain3nio Chain A Residue 1601 [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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PDB3nio Crystal structures of Pseudomonas aeruginosa guanidinobutyrase and guanidinopropionase, members of the ureohydrolase superfamily
Resolution2.0 Å
Binding residue
(original residue number in PDB)		H129 D152 D156 D243
Binding residue
(residue number reindexed from 1)		H126 D149 D153 D240
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H129 D152 H154 D156 H168 D243 D245 E287
Catalytic site (residue number reindexed from 1) H126 D149 H151 D153 H165 D240 D242 E284
Enzyme Commision number 3.5.3.7: guanidinobutyrase.
Gene Ontology
Molecular Function
GO:0008783 agmatinase activity
GO:0016787 hydrolase activity
GO:0016813 hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds, in linear amidines
GO:0046872 metal ion binding
GO:0047971 guanidinobutyrase activity
Biological Process
GO:0006527 arginine catabolic process
GO:0033389 putrescine biosynthetic process from arginine, using agmatinase

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Molecular Function
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Biological Process
External links
PDB RCSB:3nio, PDBe:3nio, PDBj:3nio
PDBsum3nio
PubMed21600989
UniProtQ9I3S3|GBUA_PSEAE Guanidinobutyrase (Gene Name=gbuA)

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