Structure of PDB 3niq Chain B Binding Site BS01

Receptor Information
>3niq Chain B (length=313) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DHPQPLDAAEIPRFAGIPTFMRLPAFTDPAALQVGLIGVPWDGGTTNRAG
ARHGPREVRNLSSLMRKVHHVSRIAPYDLVRVGDLGDAPVNPIDLLDSLR
RIEGFYRQVHAAGTLPLSVGGDHLVTLPIFRALGRERPLGMVHFDAHSDT
NDRYFGDNPYTHGTPFRRAIEEGLLDPLRTVQIGIRGSVYSPDDDAFARE
CGIRVIHMEEFVELGVEATLAEARRVVGAGPTYVSFDVDVLDPAFAPGTG
TPEIGGMTSLQAQQLVRGLRGLDLVGADVVEVSPPFDVGGATALVGATMM
FELLCLLAESAAR
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 chain3niq Chain B Residue 1603 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3niq Crystal structures of Pseudomonas aeruginosa guanidinobutyrase and guanidinopropionase, members of the ureohydrolase superfamily
Resolution2.07 Å
Binding residue
(original residue number in PDB)		H126 D148 D152 D240
Binding residue
(residue number reindexed from 1)		H123 D145 D149 D237
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H126 D148 H150 D152 H165 D240 D242 E284
Catalytic site (residue number reindexed from 1) H123 D145 H147 D149 H162 D237 D239 E281
Enzyme Commision number 3.5.3.17: guanidinopropionase.
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:0047972 guanidinopropionase activity
Biological 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:3niq, PDBe:3niq, PDBj:3niq
PDBsum3niq
PubMed21600989
UniProtQ9I6K2|GPUA_PSEAE Guanidinopropionase (Gene Name=gpuA)

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