Structure of PDB 3nip Chain E Binding Site BS02

Receptor Information
>3nip Chain E (length=316) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NDHPQPLDAAEIPRFAGIPTFMRLPAFTDPAALQVGLIGVPWDGGTTNRA
GARHGPREVRNLSSLMRKVHHVSRIAPYDLVRVGDLGDAPVNPIDLLDSL
RRIEGFYRQVHAAGTLPLSVGGDHLVTLPIFRALGRERPLGMVHFDAHSD
TNDRYFGDNPYTHGTPFRRAIEEGLLDPLRTVQIGIRGSVYSPDDDAFAR
ECGIRVIHMEEFVELGVEATLAEARRVVGAGPTYVSFDVDVLDPAFAPGT
GTPEIGGMTSLQAQQLVRGLRGLDLVGADVVEVSPPFDVGGATALVGATM
MFELLCLLAESAARSA
Ligand information
Ligand ID16D
InChIInChI=1S/C6H16N2/c7-5-3-1-2-4-6-8/h1-8H2
InChIKeyNAQMVNRVTILPCV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C(CCCN)CCN
ACDLabs 10.04
CACTVS 3.341		NCCCCCCN
FormulaC6 H16 N2
NameHEXANE-1,6-DIAMINE;
1,6-DIAMINOHEXANE
ChEMBLCHEMBL303004
DrugBankDB03260
ZINCZINC000001543408
PDB chain3nip Chain E Residue 327 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3nip Crystal structures of Pseudomonas aeruginosa guanidinobutyrase and guanidinopropionase, members of the ureohydrolase superfamily
Resolution2.5 Å
Binding residue
(original residue number in PDB)		H73 Q266 R270 T301
Binding residue
(residue number reindexed from 1)		H71 Q264 R268 T299
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) H124 D146 H148 D150 H163 D238 D240 E282
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:3nip, PDBe:3nip, PDBj:3nip
PDBsum3nip
PubMed21600989
UniProtQ9I6K2|GPUA_PSEAE Guanidinopropionase (Gene Name=gpuA)

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