Structure of PDB 4q3u Chain A Binding Site BS03

Receptor Information
>4q3u Chain A (length=336) Species: 6183 (Schistosoma mansoni) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PKLLYTSANFLGIPTNRGQPKIGTYQGPELIRKSNFFQLVAEDGIQLTDC
GDIIPVELNEAEDPQRFGMKWSRSFSLTTLRIAERVEELMKQSNKSTPLV
IVGGDHSMATGTILGHAEAKPDLCVLWIDAHGDINTPLNSASGNMHGMPL
SFLVKELQDQIPWLDDFEGIKPCLNASNIAYIGLRDLDAHETHDIRKHGI
AYFTMLDVDRMGIEAVIKEALLAVNPRLEKAIHLSFDIDALDPLVAPSTG
TAVPGGLTLREGLRICEEVSATGKLSVVELAELNPLLGSQEDVLKTQSSA
VHILRACLGHCRSGHLPFKVRNLTDQGIMSRAAHMQ
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 chain4q3u 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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PDB4q3u Crystal Structure of Schistosoma mansoni Arginase, a Potential Drug Target for the Treatment of Schistosomiasis.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		D154 H156 D158 S167 H171 D213 T276
Binding residue
(residue number reindexed from 1)		D129 H131 D133 S142 H146 D188 T251
Annotation score2
Binding affinityMOAD: Kd=0.36uM
PDBbind-CN: -logKd/Ki=6.44,Kd=0.36uM
Enzymatic activity
Catalytic site (original residue number in PDB) H131 D154 H156 D158 H171 D262 D264 E307
Catalytic site (residue number reindexed from 1) H106 D129 H131 D133 H146 D237 D239 E282
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:4q3u, PDBe:4q3u, PDBj:4q3u
PDBsum4q3u
PubMed25007099
UniProtQ6WVP6

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