PDB Entry (3pbr) |
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PDB ID: 3pbr | Resolution: 1.95 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 21135211 | DOI: 10.1073/pnas.1013092107 | |
Protein |
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Protein Name: Peptidoglycan D,D-transpeptidase FtsI | |
Uniprot ID/ACC: G3XD46 (FTSI_PSEAE) | Organism: Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM 14847 / LMG 12228 / 1C / PRS 101 / PAO1) |
Gene Symbol: ftsI | Gene ID: 881247 |
Protein Class: HYDROLASE |
Ligand |
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Ligand Name: meropenem | ||
Canonical SMILES: C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(S[C@@H]3CN[C@@H](C3)C(=O)N(C)C)=C(N2C1=O)C(O)=O | ||
Standard InChI: InChI=1S/C17H25N3O5S/c1-7-12-11(8(2)21)16(23)20(12)13(17(24)25)14(7)26-9-5-10(18-6-9)15(22)19(3)4/h7-12,18,21H,5-6H2,1-4H3,(H,24,25)/t7-,8-,9+,10+,11-,12-/m1/s1 | ||
HET Code: MER | PubChem: 441130 | |
DrugBank: DB00760 | ChEMBL: CHEMBL127 | |
Molecular Formula: C17H25N3O5S | Mol. Weight: 383.1515 | logP: -0.308 |
HBD: 3 | HBA: 6 | |
#Rotatable Bonds: 5 | TPSA: 110.18 |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
Beta-Lactam Addition | SER 294 | A | 19.92 | - | Beta-Lactam |
Binding Affinity |
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