PDB Entry (1ot5) |
||
| ||
PDB ID: 1ot5 | Resolution: 2.4 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 12779325 | DOI: 10.1021/bi034434t | |
Protein |
|
Protein Name: Kexin | |
Uniprot ID/ACC: P13134 (KEX2_YEAST) | Organism: Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast) |
Gene Symbol: KEX2 | Gene ID: 855483 |
Protein Class: HYDROLASE |
Ligand |
||
Ligand Name: N-(4-methoxy-4-oxobutanoyl)-L-alanyl-L-alanyl-N-[(1R)-1-(dihydroxyboranyl)pentyl]-L-prolinamide | ||
Canonical SMILES: CCCC[C@@H](B(O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CCC(=O)OC | ||
Standard InChI: InChI=1S/C21H37BN4O8/c1-5-6-9-16(22(32)33)25-20(30)15-8-7-12-26(15)21(31)14(3)24-19(29)13(2)23-17(27)10-11-18(28)34-4/h13-16,32-33H,5-12H2,1-4H3,(H,23,27)(H,24,29)(H,25,30)/t13-,14-,15-,16-/m0/s1 | ||
HET Code: BOR | PubChem: - | |
DrugBank: - | ChEMBL: - | |
Molecular Formula: C21H37BN4O8 | Mol. Weight: 484.27045 | logP: -1.373 |
HBD: 5 | HBA: 8 | |
#Rotatable Bonds: 13 | TPSA: 174.37 |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
Borylation | SER 385 | A | 7.41 | - | Boronic Acid |
Binding Affinity |
||
- |