Structure of PDB 4q3v Chain A Binding Site BS03

Receptor Information
>4q3v Chain A (length=337) 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
VHILRACLGHCRSGHLPFKVRNLTDQGIMSRAAHMQT
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 chain4q3v Chain A Residue 405 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB4q3v Crystal Structure of Schistosoma mansoni Arginase, a Potential Drug Target for the Treatment of Schistosomiasis.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		D154 H156 D158 N160 S167 H171 D213 D262 D264 E307
Binding residue
(residue number reindexed from 1)		D129 H131 D133 N135 S142 H146 D188 D237 D239 E282
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) 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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4q3v, PDBe:4q3v, PDBj:4q3v
PDBsum4q3v
PubMed25007099
UniProtQ6WVP6

[Back to BioLiP]