PDB Entry (5hlb) |
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PDB ID: 5hlb | Resolution: 2.42 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 27899450 | DOI: 10.1074/jbc.M116.718403 | |
Protein |
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Protein Name: Penicillin-binding protein 1B | |
Uniprot ID/ACC: P02919 (PBPB_ECOLI) | Organism: Escherichia coli (strain K12) |
Gene Symbol: mrcB | Gene ID: 57731411 |
Protein Class: TRANSFERASE |
Ligand |
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Ligand Name: Aztreonam | ||
Canonical SMILES: C[C@H]1[C@H](NC(=O)C(=N/OC(C)(C)C(O)=O)\c2csc(N)n2)C(=O)N1S(O)(=O)=O | ||
Standard InChI: InChI=1S/C13H17N5O8S2/c1-5-7(10(20)18(5)28(23,24)25)16-9(19)8(6-4-27-12(14)15-6)17-26-13(2,3)11(21)22/h4-5,7H,1-3H3,(H2,14,15)(H,16,19)(H,21,22)(H,23,24,25)/b17-8-/t5-,7-/m0/s1 | ||
HET Code: AZR | PubChem: 5459211 | |
DrugBank: DB00355 | ChEMBL: CHEMBL410081 | |
Molecular Formula: C13H17N5O8S2 | Mol. Weight: 435.05185 | logP: -1.1725 |
HBD: 4 | HBA: 10 | |
#Rotatable Bonds: 7 | TPSA: 201.58 |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
Beta-Lactam Addition | SER 510 | A | 20.57 | - | Beta-Lactam |
Binding Affinity |
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Database Name | Value |
PDBBind | IC50 : 98500 nM |