PDB Entry (2ah4) |
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PDB ID: 2ah4 | Resolution: 1.13 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 16636277 | DOI: 10.1073/pnas.0601910103 | |
Protein |
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Protein Name: Cationic trypsin | |
Uniprot ID/ACC: P00760 (TRY1_BOVIN) | Organism: Bos taurus (Bovine) |
Gene Symbol: - | Gene ID: 615026 |
Protein Class: HYDROLASE |
Ligand |
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Ligand Name: p-nitrophenyl guanidinobenzoate | ||
Canonical SMILES: NC(=N)Nc1ccc(cc1)C(=O)Oc1ccc(cc1)[N+]([O-])=O | ||
Standard InChI: InChI=1S/C14H12N4O4/c15-14(16)17-10-3-1-9(2-4-10)13(19)22-12-7-5-11(6-8-12)18(20)21/h1-8H,(H4,15,16,17) | ||
HET Code: GBS | PubChem: 30744 | |
DrugBank: - | ChEMBL: CHEMBL550687 | |
Molecular Formula: C14H12N4O4 | Mol. Weight: 300.08585 | logP: 2.11937 |
HBD: 3 | HBA: 5 | |
#Rotatable Bonds: 4 | TPSA: 131.34 |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
Nucleophilic Acyl Substitution | SER 195 | X | 17.96 | - | Ester |
Binding Affinity |
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