MolNFT v1 · #98616 · protein
Ctx-M-9 in complex with the broad spectrum inhibitor 3-(2- CARBOXYVINYL)BENZO(B)THIOPHENE-2-boronic acid
4LEN · Beta-lactamase: “Ctx-M-9 in complex with the broad spectrum inhibitor 3-(2- CARBOXYVINYL)BENZO(B)THIOPHENE-2-boronic acid”. X-ray diffraction, 1 ligand (2GK), 2 pockets (best druggability 0.33). MolNFT v1 #98616 on GenesisL1: 3D…
- PDB
- 4LEN
- Type
- protein
- Length
- 524 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Beta-lactamase
- EC
- 3.5.2.6
- UniProt
- Q9L5C8
- Ligands
- 2GK
- Pockets
- 2 · best druggability 0.33
Structure
x-ray diffraction · 2 distinct chains · 44% 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 | Q9L5C8 |
| B | Beta-lactamase (EC 3.5.2.6) | protein | 261 | 44% helix, 20% strand | Q9L5C8 |
Ligands and binding sites
- 2GK · (2E)-3-[2-(dihydroxyboranyl)-1-benzothiophen-3-yl]prop-2-enoic acid · ligand · 2 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, 0 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 86 | 0.33 | 0.75 | 21 | 2GK |
| 2 | 73 | 0.30 | 0.74 | 19 | 2GK |
Interfaces
1 interface between chains.
- A–B · 139 Ų buried · 1 hydrogen bond · protein-protein
Modifications
Observed in the structure: 2 covalent (covalent ligand).
Compared structures
- 4LEN · CTX-M-9 in complex with the broad spectrum inhibitor 3-(2… · 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 Q9L5C8
- Elsewhere: RCSB PDB 4LEN · PDBe 4LEN · UniProt Q9L5C8
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