Structure of PDB 4iu1 Chain A Binding Site BS03

Receptor Information
>4iu1 Chain A (length=310) Species: 5665 (Leishmania mexicana) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KKMSIVLAPFSGGQPHSGVELGPDYLLKQGLQQDMEKLGWDTRLERVFDG
KVVEARKASDNGDRIGRVKRPRLTAECTEKIYKCVRRVAEQGRFPLTIGG
DHSIALGTVAGVLSVHPDAGVIWVDAHADINTMSGTVSGNLHGCPLSILL
GLDRENIPECFSWVPQVLKPNKIAYIGLRAVDDEEKKILHDLNIAAFSMH
HVDRYGIDKVVSMAIEAVSPKGTEPVMVSYDVDTIDPLYVPATGTPVRGG
LSFREALFLCERIAECGRLVALDVVECNPLLAATESHVNDTISVGCAIAR
CMMGETLLYT
Ligand information
Ligand IDNNH
InChIInChI=1S/C5H12N4O3/c6-3(4(10)11)1-2-8-5(7)9-12/h3,12H,1-2,6H2,(H,10,11)(H3,7,8,9)/t3-/m0/s1
InChIKeyKOBHCUDVWOTEKO-VKHMYHEASA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(O)C(N)CCNC(=[N@H])NO
OpenEye OEToolkits 1.5.0[H]/N=C(/NCC[C@@H](C(=O)O)N)\NO
CACTVS 3.341N[CH](CCNC(=N)NO)C(O)=O
OpenEye OEToolkits 1.5.0[H]N=C(NCCC(C(=O)O)N)NO
CACTVS 3.341N[C@@H](CCNC(=N)NO)C(O)=O
FormulaC5 H12 N4 O3
NameNOR-N-OMEGA-HYDROXY-L-ARGININE
ChEMBLCHEMBL1234777
DrugBankDB02381
ZINCZINC000002244322
PDB chain4iu1 Chain A Residue 403 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4iu1 Crystal structure of arginase from Leishmania mexicana and implications for the inhibition of polyamine biosynthesis in parasitic infections.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		H139 D141 N143 S150 H154 D194 T257
Binding residue
(residue number reindexed from 1)		H127 D129 N131 S138 H142 D182 T245
Annotation score2
Binding affinityMOAD: Ki~50uM
PDBbind-CN: -logKd/Ki=4.30,Ki~50uM
Enzymatic activity
Catalytic site (original residue number in PDB) H114 D137 H139 D141 H154 D243 D245 E288
Catalytic site (residue number reindexed from 1) H102 D125 H127 D129 H142 D231 D233 E276
Enzyme Commision number 3.5.3.1: arginase.
Gene Ontology
Molecular Function
GO:0004053 arginase activity
GO:0016787 hydrolase activity
GO:0016813 hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds, in linear amidines
GO:0030145 manganese ion 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:0005634 nucleus
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:4iu1, PDBe:4iu1, PDBj:4iu1
PDBsum4iu1
PubMed23583962
UniProtQ6TUJ5

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