Structure of PDB 5hj9 Chain A Binding Site BS03

Receptor Information
>5hj9 Chain A (length=311) 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
CMMGETLLYTP
Ligand information
Ligand IDX7A
InChIInChI=1S/C13H28BN2O5/c15-13(12(17)18,6-2-3-8-14(19,20)21)7-11-16-9-4-1-5-10-16/h19-21H,1-11,15H2,(H,17,18)/q-1/t13-/m1/s1
InChIKeySCRPJEVETAWLOZ-CYBMUJFWSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6[B-](CCCCC(CCN1CCCCC1)(C(=O)O)N)(O)(O)O
OpenEye OEToolkits 1.7.6[B-](CCCC[C@@](CCN1CCCCC1)(C(=O)O)N)(O)(O)O
CACTVS 3.370N[C@](CCCC[B-](O)(O)O)(CCN1CCCCC1)C(O)=O
CACTVS 3.370N[C](CCCC[B-](O)(O)O)(CCN1CCCCC1)C(O)=O
ACDLabs 12.01O=C(O)C(N)(CCN1CCCCC1)CCCC[B-](O)(O)O
FormulaC13 H28 B N2 O5
Name[(5R)-5-amino-5-carboxy-7-(piperidin-1-yl)heptyl](trihydroxy)borate(1-)
ChEMBL
DrugBank
ZINCZINC000206367211
PDB chain5hj9 Chain A Residue 403 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB5hj9 Crystal structures of Leishmania mexicana arginase complexed with alpha , alpha-disubstituted boronic amino-acid inhibitors.
Resolution1.28 Å
Binding residue
(original residue number in PDB)		H114 D137 H139 D141 S150 H154 G155 D194 D243 E288
Binding residue
(residue number reindexed from 1)		H102 D125 H127 D129 S138 H142 G143 D182 D231 E276
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.85,Ki=1.4uM
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:5hj9, PDBe:5hj9, PDBj:5hj9
PDBsum5hj9
PubMed27050264
UniProtQ6TUJ5

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