PDB Entry (3gn0)

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Visualizer: MichelaNGLo 3gn0_DMO_551_A
PDB ID: 3gn0 Resolution: 1.7 Å Exp. Method: X-RAY DIFFRACTION
PMID: 21728378 DOI: 10.1021/jm200443b
Protein
Protein Name: Arginase-1
Protein Class: HYDROLASE
Uniprot ID/ACC: P05089 (ARGI1_HUMAN) Organism: Homo sapiens
Gene Symbol: ARG1 Gene ID: 383
Pocket Descriptors
Volume: 199.296 Depth: 15.9393
Hydrophobicity: 0.596774 Drug Score: 0.396445
Pocket Similarity: Calculate
Ligand
Ligand Name:   ALPHA-DIFLUOROMETHYLORNITHINE
HET ID:   DMO PubChem:   550880
DrugBank:   DB03856 ChEMBL:   CHEMBL222838
Canonical SMILES:   NCCCC(N)C
Standard InChI:   InChI=1S/C5H14N2/c1-5(7)3-2-4-6/h5H,2-4,6-7H2,1H3
Molecular Formula:   C5H14N2 Mol. Weight:   102.17806 Heavy Atoms:   7
Charge:   0 Is Chiral:   True logP:   1.4731
HBD:   2 HBA:   2 TPSA:   52.04
#Bonds:   6 #Rotatable Bonds:   3 Shape Complexity:   1.0
Stereocomplexity:   0.2 Ligand Type:   Small Molecule
Binding Affinity
Database Name Value
Binding MOAD Ki : 3900000 nM