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Ultra-high resolution crystal structure of the ctx-M-15 extended- spectrum beta-lactamase in complex with taniborbactam (vnrx-5133)
Analyse Ultra-high resolution crystal structure of the ctx-M-15 extended- spectrum… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 6SP6
- Type
- protein
- Length
- 261 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Beta-lactamase
- EC
- 3.5.2.6
- UniProt
- A0A223A5J4
- Ligands
- KJK, SO4
- Pockets
- 1 · best druggability 0.33
Structure
x-ray diffraction · 1 distinct chain · 43% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Beta-lactamase (EC 3.5.2.6) | protein | 261 | 43% helix, 19% strand | A0A223A5J4 |
Ligands and binding sites
- KJK · (3~{R})-3-[2-[4-(2-azanylethylamino) cyclohexyl]ethanoylamino]-2-oxidanyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid · ligand · chains A
- SO4 · Sulfate ion · ion · 5 copies · chains A
- EDO · 1,2-ethanediol · additive · 2 copies · chains A
- PGE · Triethylene glycol · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
1 pocket found on a 1 Å grid, 0 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 68 | 0.33 | 0.76 | 19 | KJK |
Modifications
Observed in the structure: 1 covalent (covalent ligand).
Compared structures
- 6SP6 · Ultra-high Resolution Crystal Structure of the CTX-M-15 Extended-Spectrum beta-Lactamase… · the same entry in another collection · chain A against A, TM-score 1.00
Analyse
- Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
- Every structure of UniProt A0A223A5J4
- Elsewhere: RCSB PDB 6SP6 · PDBe 6SP6 · UniProt A0A223A5J4
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