MolNFT v1 · #167339 · protein
Crystal structure of ctx-M-14 in complex with beta-lactamase inhibitor ETX1317
6VHS: “Crystal structure of ctx-M-14 in complex with beta-lactamase inhibitor ETX1317”. X-ray diffraction, 2 ligands (X57, PO4), 2 pockets (best druggability 0.79). MolNFT v1 #167339 on GenesisL1: 3D structure, binding sites and pockets in…
- PDB
- 6VHS
- Type
- protein
- Length
- 525 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Beta-lactamase
- EC
- 3.5.2.6
- UniProt
- A0A2S1PK93
- Ligands
- X57, PO4
- Pockets
- 2 · best druggability 0.79
Structure
x-ray diffraction · 2 distinct chains · 43% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Beta-lactamase (EC 3.5.2.6) | protein | 263 | 43% helix, 19% strand | A0A2S1PK93 |
| B | Beta-lactamase (EC 3.5.2.6) | protein | 262 | 43% helix, 19% strand | A0A2S1PK93 |
Ligands and binding sites
- X57 · (2R)-({[(3R,6S)-6-carbamoyl-1-formyl-4-methyl-1,2,3,6-tetrahydropyridin-3-yl]amino}oxy)(fluoro)acetic acid · ligand · 2 copies · chains A, B
- PO4 · Phosphate ion · ion · 5 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 981 | 0.79 | 0.81 | 94 | X57 |
| 2 | 103 | 0.35 | 0.74 | 15 | empty |
Interfaces
1 interface between chains.
- A–B · 601 Ų buried · 3 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 covalent, 1 modified (covalent ligand, cyclization).
Compared structures
- 6VHS · Crystal structure of CTX-M-14 in complex with beta-lactamase inhibitor ETX1317 · 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 A0A2S1PK93
- Elsewhere: RCSB PDB 6VHS · PDBe 6VHS · UniProt A0A2S1PK93
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