Structure of PDB 4q40 Chain A Binding Site BS03

Receptor Information
>4q40 Chain A (length=335) Species: 6183 (Schistosoma mansoni) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KLLYTSANFLGIPTNRGQPKIGTYQGPELIRKSNFFQLVAEDGIQLTDCG
DIIPVELNEAEDPQRFGMKWSRSFSLTTLRIAERVEELMKQSNKSTPLVI
VGGDHSMATGTILGHAEAKPDLCVLWIDAHGDINTPLNSASGNMHGMPLS
FLVKELQDQIPWLDDFEGIKPCLNASNIAYIGLRDLDAHETHDIRKHGIA
YFTMLDVDRMGIEAVIKEALLAVNPRLEKAIHLSFDIDALDPLVAPSTGT
AVPGGLTLREGLRICEEVSATGKLSVVELAELNPLLGSQEDVLKTQSSAV
HILRACLGHCRSGHLPFKVRNLTDQGIMSRAAHMQ
Ligand information
Ligand IDVAL
InChIInChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1
InChIKeyKZSNJWFQEVHDMF-BYPYZUCNSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(O)C(N)C(C)C
OpenEye OEToolkits 1.5.0CC(C)C(C(=O)O)N
OpenEye OEToolkits 1.5.0CC(C)[C@@H](C(=O)O)N
CACTVS 3.341CC(C)[C@H](N)C(O)=O
CACTVS 3.341CC(C)[CH](N)C(O)=O
FormulaC5 H11 N O2
NameVALINE
ChEMBLCHEMBL43068
DrugBankDB00161
ZINCZINC000000895099
PDB chain4q40 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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PDB4q40 Crystal Structure of Schistosoma mansoni Arginase, a Potential Drug Target for the Treatment of Schistosomiasis.
Resolution1.831 Å
Binding residue
(original residue number in PDB)		S167 G172 D213
Binding residue
(residue number reindexed from 1)		S141 G146 D187
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H131 D154 H156 D158 H171 D262 D264 E307
Catalytic site (residue number reindexed from 1) H105 D128 H130 D132 H145 D236 D238 E281
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:4q40, PDBe:4q40, PDBj:4q40
PDBsum4q40
PubMed25007099
UniProtQ6WVP6

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