Structure of PDB 4iu4 Chain A Binding Site BS03

Receptor Information
>4iu4 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 IDS2C
InChIInChI=1S/C5H13BNO5S/c7-4(5(8)9)3-13-2-1-6(10,11)12/h4,10-12H,1-3,7H2,(H,8,9)/q-1/t4-/m0/s1
InChIKeyXLVRIIJULVQAMP-BYPYZUCNSA-N
SMILES
SoftwareSMILES
CACTVS 3.370N[C@@H](CSCC[B-](O)(O)O)C(O)=O
ACDLabs 12.01O=C(O)C(N)CSCC[B-](O)(O)O
OpenEye OEToolkits 1.7.0[B-](CCSCC(C(=O)O)N)(O)(O)O
OpenEye OEToolkits 1.7.0[B-](CCSC[C@@H](C(=O)O)N)(O)(O)O
CACTVS 3.370N[CH](CSCC[B-](O)(O)O)C(O)=O
FormulaC5 H13 B N O5 S
NameS-2-(BORONOETHYL)-L-CYSTEINE
ChEMBL
DrugBankDB03731
ZINCZINC000195757320
PDB chain4iu4 Chain A Residue 405 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4iu4 Crystal structure of arginase from Leishmania mexicana and implications for the inhibition of polyamine biosynthesis in parasitic infections.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		D137 H139 D141 S150 H154 D194 D243 D245 E288
Binding residue
(residue number reindexed from 1)		D125 H127 D129 S138 H142 D182 D231 D233 E276
Annotation score1
Binding affinityMOAD: Ki~10uM
PDBbind-CN: -logKd/Ki=5.00,Ki~10uM
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:4iu4, PDBe:4iu4, PDBj:4iu4
PDBsum4iu4
PubMed23583962
UniProtQ6TUJ5

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