Structure of PDB 4q40 Chain D Binding Site BS01

Receptor Information

>4q40 Chain D (length=331) Species: 6183 (Schistosoma mansoni)

KLLYTSANFLGIPTNRGQPKIGTYQGPELIRKSNFFQLVAEDGIQLTDCG
DIIPVELNEAEDPQRFGMKWSRSFSLTTLRIAERVEELMKQSTPLVIVGG
DHSMATGTILGHAEAKPDLCVLWIDAHGDINTPLNSASGNMHGMPLSFLV
KELQDQIPWLDDFEGIKPCLNASNIAYIGLRDLDAHETHDIRKHGIAYFT
MLDVDRMGIEAVIKEALLAVNPRLEKAIHLSFDIDALDPLVAPSTGTAVP
GGLTLREGLRICEEVSATGKLSVVELAELNPLLGSQEDVLKTQSSAVHIL
RACLGHCRSGHLPFKVRNLTDQGIMSRAAHM

Ligand information

• Ligand ID: MN
• InChI: InChI=1S/Mn/q+2
• InChIKey: WAEMQWOKJMHJLA-UHFFFAOYSA-N
• SMILES:
  ACDLabs 10.04
  OpenEye OEToolkits 1.5.0: [Mn+2]
  CACTVS 3.341: [Mn++]
• Formula: Mn
• Name: MANGANESE (II) ION
• DrugBank: DB06757
• PDB chain: 4q40 Chain D Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4q40 Crystal Structure of Schistosoma mansoni Arginase, a Potential Drug Target for the Treatment of Schistosomiasis.
• Resolution: 1.831 Å
• Binding residue (original residue number in PDB): H131 D154 D158 D262
• Binding residue (residue number reindexed from 1): H102 D125 D129 D233
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): H131 D154 H156 D158 H171 D262 D264 E307
• Catalytic site (residue number reindexed from 1): H102 D125 H127 D129 H142 D233 D235 E278
• 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

External links

• PDB: RCSB:4q40, PDBe:4q40, PDBj:4q40
• PDBsum: 4q40
• PubMed: 25007099
• UniProt: Q6WVP6