PDB Entry (1ras) |
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PDB ID: 1ras | Resolution: 1.7 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 8357795 | DOI: 10.1021/bi00084a010 | |
Protein |
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Protein Name: Ribonuclease pancreatic | |
Uniprot ID/ACC: P61823 (RNAS1_BOVIN) | Organism: Bos taurus (Bovine) |
Gene Symbol: RNASE1 | Gene ID: 282340 |
Protein Class: HYDROLASE |
Ligand |
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Ligand Name: 1,5-IAENS | ||
Canonical SMILES: OS(=O)(=O)c1cccc2c(NCCNC(=O)CI)cccc12 | ||
Standard InChI: InChI=1S/C14H15IN2O4S/c15-9-14(18)17-8-7-16-12-5-1-4-11-10(12)3-2-6-13(11)22(19,20)21/h1-6,16H,7-9H2,(H,17,18)(H,19,20,21) | ||
HET Code: AEN | PubChem: 91621 | |
DrugBank: - | ChEMBL: - | |
Molecular Formula: C14H15IN2O4S | Mol. Weight: 433.97974 | logP: 2.0496 |
HBD: 3 | HBA: 4 | |
#Rotatable Bonds: 6 | TPSA: 95.5 |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
Nucleophilic Aliphatic Subsititution | HIS 12 | A | 18.89 | 2.6 | Halomethyl Carbonyl |
Binding Affinity |
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