PDB Entry (4iu1)

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Visualizer: MichelaNGLo

PDB ID: 4iu1 Resolution: 1.95 Å Exp. Method: X-RAY DIFFRACTION
PMID: 23583962 DOI: 10.1016/j.abb.2013.03.015
Protein
Protein Name: Arginase
Protein Class: HYDROLASE
Uniprot ID/ACC: Q6TUJ5 (Q6TUJ5_LEIME) Organism: Leishmania mexicana
Gene Symbol: - Gene ID: -
Pocket Descriptors
Volume: 494.016 Depth: 14.8054
Hydrophobicity: 0.62406 Drug Score: 0.528346
Pocket Similarity: Calculate
Ligand
Ligand Name:   NOR-N-OMEGA-HYDROXY-L-ARGININE
HET ID:   NNH PubChem:   26248652, 446124
DrugBank:   DB02381 ChEMBL:   CHEMBL1234777
Canonical SMILES:   ONC(=N)NCC[C@@H](C(=O)O)N
Standard InChI:   InChI=1S/C5H12N4O3/c6-3(4(10)11)1-2-8-5(7)9-12/h3,12H,1-2,6H2,(H,10,11)(H3,7,8,9)/t3-/m0/s1
Molecular Formula:   C5H12N4O3 Mol. Weight:   176.17378 Heavy Atoms:   12
Charge:   0 Is Chiral:   True logP:   -0.1266
HBD:   6 HBA:   7 TPSA:   131.46
#Bonds:   12 #Rotatable Bonds:   6 Shape Complexity:   0.6
Stereocomplexity:   0.2 Ligand Type:   Small Molecule
Binding Affinity
Database Name Value
PDBBind Ki : 50000 nM
Binding MOAD Ki : 50000 nM