Structure of PDB 5zee Chain B Binding Site BS01

Receptor Information
>5zee Chain B (length=297) Species: 5759 (Entamoeba histolytica) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QSMQFEKVTYIAVPQKYGQKKVGVEEGPKFLEKLGFMNVLEQVAKSVNKK
TITEPKTPQELGVTNARNLNEVESVNIELRDTIAKEYDVNNLLINIGGDH
SIGLGTIAGVVKAMKPNARVGVVWFDAHPDMNTPENSPSGNIHGMPLACA
VGLGPQRLTSIMPHYITPKDIMYVGIRSIDVGEQFEIQDKHIDHFTAEDV
KRVGMKEVIEAINKKFVDYDVIHLSFDIDGIDPEFILGTGTPVPKGISLE
DSLYFMSEMGKMKKLHSVDIVEYNPKIEEEITGKNVLKCISSLFGIK
Ligand information
Ligand IDHAR
InChIInChI=1S/C6H14N4O3/c7-4(5(11)12)2-1-3-9-6(8)10-13/h4,13H,1-3,7H2,(H,11,12)(H3,8,9,10)/t4-/m0/s1
InChIKeyFQWRAVYMZULPNK-BYPYZUCNSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C(CC(C(=O)O)N)CNC(=N)NO
CACTVS 3.341N[C@@H](CCCNC(=N)NO)C(O)=O
CACTVS 3.341N[CH](CCCNC(=N)NO)C(O)=O
OpenEye OEToolkits 1.5.0C(C[C@@H](C(=O)O)N)CNC(=N)NO
ACDLabs 10.04O=C(O)C(N)CCCNC(=[N@H])NO
FormulaC6 H14 N4 O3
NameN-OMEGA-HYDROXY-L-ARGININE
ChEMBLCHEMBL260629
DrugBankDB03144
ZINCZINC000004096974
PDB chain5zee Chain B Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5zee Structural insights into Entamoeba histolytica arginase and structure-based identification of novel non-amino acid based inhibitors as potential antiamoebic molecules.
Resolution1.74 Å
Binding residue
(original residue number in PDB)		D124 H126 D128 N130 S137 H141 D178 D225 E270
Binding residue
(residue number reindexed from 1)		D126 H128 D130 N132 S139 H143 D180 D227 E272
Annotation score3
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:5zee, PDBe:5zee, PDBj:5zee
PDBsum5zee
PubMed31199070
UniProtC4LSS0|ARGI_ENTH1 Arginase (Gene Name=ARG)

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