PDB Entry (3upe)

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Visualizer: MichelaNGLo

PDB ID: 3upe Resolution: 1.54 Å Exp. Method: X-RAY DIFFRACTION
PMID: 25003390 DOI: 10.1515/hsz-2014-0158
Protein
Protein Name: Cationic trypsin
Protein Class: HYDROLASE
Uniprot ID/ACC: P00760 (TRY1_BOVIN) Organism: Bos taurus
Gene Symbol: - Gene ID: 615026
Pocket Descriptors
Volume: 291.072 Depth: 14.0228
Hydrophobicity: 0.741935 Drug Score: 0.406305
Pocket Similarity: Calculate
Ligand
Ligand Name:   1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-6-({1-[(1Z)-ethanimidoyl]piperidin-4-yl}oxy)-2-(propan-2-yl)-1H-indole-4-carboxylic acid
HET ID:   0CA PubChem:   66575067
DrugBank:   - ChEMBL:   -
Canonical SMILES:   CC(=N)N1CCC(CC1)Oc1cc(C(=O)O)c2c(c1)n(Cc1ccc3c(c1)cc(cc3)C(=N)N)c(c2)C(C)C
Standard InChI:   InChI=1S/C31H35N5O3/c1-18(2)28-16-26-27(31(37)38)14-25(39-24-8-10-35(11-9-24)19(3)32)15-29(26)36(28)17-20-4-5-21-6-7-22(30(33)34)13-23(21)12-20/h4-7,12-16,18,24,32H,8-11,17H2,1-3H3,(H3,33,34)(H,37,38)
Molecular Formula:   C31H35N5O3 Mol. Weight:   525.6413 Heavy Atoms:   39
Charge:   0 Is Chiral:   False logP:   6.6265
HBD:   4 HBA:   8 TPSA:   128.42
#Bonds:   43 #Rotatable Bonds:   8 Shape Complexity:   0.32258064
Stereocomplexity:   0.0 Ligand Type:   Small Molecule
Binding Affinity
-