PDB Entry (4iu1) Download |
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Visualizer: MichelaNGLo |
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PDB ID: 4iu1 | Resolution: 1.95 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 23583962 | DOI: 10.1016/j.abb.2013.03.015 | |
Protein |
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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 |
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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 |
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Database Name | Value |
PDBBind | Ki : 50000 nM |
Binding MOAD | Ki : 50000 nM |