PDB Entry (1bul) |
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PDB ID: 1bul | Resolution: 1.89 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: - | DOI: - | |
Protein |
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Protein Name: Imipenem-hydrolyzing beta-lactamase | |
Uniprot ID/ACC: P52663 (BLAN_ENTCL) | Organism: Enterobacter cloacae |
Gene Symbol: nmcA | Gene ID: - |
Protein Class: HYDROLASE |
Ligand |
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Ligand Name: 6ALPHA-(HYDROXYPROPYL)PENICILLANATE | ||
Canonical SMILES: CC(C)(O)[C@@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C(O)=O | ||
Standard InChI: InChI=1S/C11H17NO4S/c1-10(2,16)5-7(13)12-6(9(14)15)11(3,4)17-8(5)12/h5-6,8,16H,1-4H3,(H,14,15)/t5-,6-,8+/m0/s1 | ||
HET Code: AP3 | PubChem: 100918655 | |
DrugBank: - | ChEMBL: - | |
Molecular Formula: C11H17NO4S | Mol. Weight: 259.08783 | logP: 0.5204 |
HBD: 2 | HBA: 4 | |
#Rotatable Bonds: 2 | TPSA: 77.84 |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
Beta-Lactam Addition | SER 70 | A | 17.05 | - | Beta-Lactam |
Binding Affinity |
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