Structure of PDB 4q3r Chain B Binding Site BS03

Receptor Information
>4q3r Chain B (length=333) Species: 6183 (Schistosoma mansoni) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KLLYTSANFLGIPTNRGQPKIGTYQGPELIRKSNFFQLVAEDGIQLTDCG
DIIPVELNEAEDPQRFGMKWSRSFSLTTLRIAERVEELMKQSKSTPLVIV
GGDHSMATGTILGHAEAKPDLCVLWIDAHGDINTPLNSASGNMHGMPLSF
LVKELQDQIPWLDDFEGIKPCLNASNIAYIGLRDLDAHETHDIRKHGIAY
FTMLDVDRMGIEAVIKEALLAVNPRLEKAIHLSFDIDALDPLVAPSTGTA
VPGGLTLREGLRICEEVSATGKLSVVELAELNPLLGSQEDVLKTQSSAVH
ILRACLGHCRSGHLPFKVRNLTDQGIMSRAAHM
Ligand information
Ligand IDXA2
InChIInChI=1S/C18H28BCl2N2O5/c20-15-4-3-13(11-16(15)21)12-23-9-5-14(6-10-23)18(22,17(24)25)7-1-2-8-19(26,27)28/h3-4,11,14,26-28H,1-2,5-10,12,22H2,(H,24,25)/q-1/t18-/m1/s1
InChIKeyLYUGMNLZENMUTE-GOSISDBHSA-N
SMILES
SoftwareSMILES
CACTVS 3.385N[C](CCCC[B-](O)(O)O)(C1CCN(CC1)Cc2ccc(Cl)c(Cl)c2)C(O)=O
OpenEye OEToolkits 1.7.6[B-](CCCC[C@@](C1CCN(CC1)Cc2ccc(c(c2)Cl)Cl)(C(=O)O)N)(O)(O)O
ACDLabs 12.01O=C(O)C(N)(C2CCN(Cc1cc(Cl)c(Cl)cc1)CC2)CCCC[B-](O)(O)O
OpenEye OEToolkits 1.7.6[B-](CCCCC(C1CCN(CC1)Cc2ccc(c(c2)Cl)Cl)(C(=O)O)N)(O)(O)O
CACTVS 3.385N[C@](CCCC[B-](O)(O)O)(C1CCN(CC1)Cc2ccc(Cl)c(Cl)c2)C(O)=O
FormulaC18 H28 B Cl2 N2 O5
Name(R)-2-amino-6-borono-2-(1-(3,4-dichlorobenzyl)piperidin-4-yl)hexanoic acid
ChEMBL
DrugBank
ZINCZINC000207869614
PDB chain4q3r Chain B Residue 409 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4q3r Crystal Structure of Schistosoma mansoni Arginase, a Potential Drug Target for the Treatment of Schistosomiasis.
Resolution2.169 Å
Binding residue
(original residue number in PDB)		D154 H156 D158 N160 S167 H171 D213 D262 E307
Binding residue
(residue number reindexed from 1)		D127 H129 D131 N133 S140 H144 D186 D235 E280
Annotation score1
Binding affinityMOAD: Kd=0.54uM
PDBbind-CN: -logKd/Ki=6.27,Kd=0.54uM
Enzymatic activity
Catalytic site (original residue number in PDB) H131 D154 H156 D158 H171 D262 D264 E307
Catalytic site (residue number reindexed from 1) H104 D127 H129 D131 H144 D235 D237 E280
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:4q3r, PDBe:4q3r, PDBj:4q3r
PDBsum4q3r
PubMed25007099
UniProtQ6WVP6

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