PDB Entry (4fck)

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Visualizer: MichelaNGLo

PDB ID: 4fck Resolution: 1.9 Å Exp. Method: X-RAY DIFFRACTION
PMID: 22869115 DOI: 10.1107/S1744309112027820
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: 197.312 Depth: 15.6243
Hydrophobicity: 0.563636 Drug Score: 0.617086
Pocket Similarity: Calculate
Ligand
Ligand Name:   2-AMINO-3-GUANIDINO-PROPIONIC ACID
HET ID:   GPA PubChem:   160635
DrugBank:   - ChEMBL:   CHEMBL20667
Canonical SMILES:   NC(=N)NC[C@@H](C(=O)O)N
Standard InChI:   InChI=1S/C4H10N4O2/c5-2(3(9)10)1-8-4(6)7/h2H,1,5H2,(H,9,10)(H4,6,7,8)/t2-/m0/s1
Molecular Formula:   C4H10N4O2 Mol. Weight:   146.1478 Heavy Atoms:   10
Charge:   0 Is Chiral:   True logP:   -0.2274
HBD:   5 HBA:   6 TPSA:   125.22
#Bonds:   10 #Rotatable Bonds:   4 Shape Complexity:   0.5
Stereocomplexity:   0.25 Ligand Type:   Small Molecule
Binding Affinity
Database Name Value
PDBBind Ki : 55000000 nM