Structure of PDB 4q3s Chain A Binding Site BS03

Receptor Information
>4q3s 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 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 chain4q3s 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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PDB4q3s Crystal Structure of Schistosoma mansoni Arginase, a Potential Drug Target for the Treatment of Schistosomiasis.
Resolution2.11 Å
Binding residue
(original residue number in PDB)		H131 D154 H156 D158 S167 H171 D211 D213 D262 E307
Binding residue
(residue number reindexed from 1)		H105 D128 H130 D132 S141 H145 D185 D187 D236 E281
Annotation score1
Binding affinityMOAD: Kd=0.26uM
PDBbind-CN: -logKd/Ki=6.59,Kd=0.26uM
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:4q3s, PDBe:4q3s, PDBj:4q3s
PDBsum4q3s
PubMed25007099
UniProtQ6WVP6

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