Structure of PDB 5zef Chain A Binding Site BS01

Receptor Information
>5zef Chain A (length=294) Species: 5759 (Entamoeba histolytica) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MQFEKVTYIAVPQKYGQKKVGVEEGPKFLEKLGFMNVLEQVAKSVNKKTI
TEPKTPQELGVTNARNLNEVESVNIELRDTIAKEYDVNNLLINIGGDHSI
GLGTIAGVVKAMKPNARVGVVWFDAHPDMNTPENSPSGNIHGMPLACAVG
LGPQRLTSIMPHYITPKDIMYVGIRSIDVGEQFEIQDKHIDHFTAEDVKR
VGMKEVIEAINKKFVDYDVIHLSFDIDGIDPEFILGTGTPVPKGISLEDS
LYFMSEMGKMKKLHSVDIVEYNPKIEEEITGKNVLKCISSLFGI
Ligand information
Ligand IDNVA
InChIInChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1
InChIKeySNDPXSYFESPGGJ-BYPYZUCNSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CCC[CH](N)C(O)=O
CACTVS 3.341CCC[C@H](N)C(O)=O
OpenEye OEToolkits 1.5.0CCC[C@@H](C(=O)O)N
ACDLabs 10.04O=C(O)C(N)CCC
OpenEye OEToolkits 1.5.0CCCC(C(=O)O)N
FormulaC5 H11 N O2
NameNORVALINE
ChEMBLCHEMBL55612
DrugBankDB04185
ZINCZINC000000391821
PDB chain5zef Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5zef Structural insights into Entamoeba histolytica arginase and structure-based identification of novel non-amino acid based inhibitors as potential antiamoebic molecules.
Resolution2.01 Å
Binding residue
(original residue number in PDB)		N130 S137 H141 D178
Binding residue
(residue number reindexed from 1)		N130 S137 H141 D178
Annotation score2
Binding affinityPDBbind-CN: -logKd/Ki=1.75,IC50=17.9mM
Enzymatic activity
Enzyme Commision number 3.5.3.1: arginase.
Gene Ontology
Molecular Function
GO:0004053 arginase activity
GO:0016787 hydrolase activity
GO:0030145 manganese ion binding
GO:0042802 identical protein binding
GO:0046872 metal ion binding
Biological Process
GO:0000050 urea cycle
GO:0006525 arginine metabolic process
GO:0019547 arginine catabolic process to ornithine
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5zef, PDBe:5zef, PDBj:5zef
PDBsum5zef
PubMed31199070
UniProtC4LSS0|ARGI_ENTH1 Arginase (Gene Name=ARG)

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