MolNFT v1 · #102578 · protein
Crystal structure of stabilized tem-1 beta-lactamase variant V.13 carrying G238S mutation in complex with boron-based inhibitor EC25
4OPZ · Tem-94 es-beta-lactamase: “Crystal structure of stabilized tem-1 beta-lactamase variant V.13 carrying G238S mutation in complex with…”. X-ray diffraction, 2 ligands (2UL, CA), 2 pockets (best druggability 0.42). MolNFT v1 #102578 on…
- PDB
- 4OPZ
- Type
- protein
- Length
- 263 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Tem-94 es-beta-lactamase
- UniProt
- Q8KMX3
- Ligands
- 2UL, CA
- Pockets
- 2 · best druggability 0.42
Structure
x-ray diffraction · 1 distinct chain · 44% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Tem-94 es-beta-lactamase | protein | 263 | 44% helix, 17% strand | Q8KMX3 |
Ligands and binding sites
- 2UL · 3-[(2R)-2-{[(2R)-2-amino-2-phenylacetyl]amino}-2-(dihydroxyboranyl)ethyl]benzoic acid · ligand · chains A
- CA · Calcium ion · metal · chains A
- ACT · Acetate ion · additive · chains A
- EDO · 1,2-ethanediol · additive · chains A
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 | 106 | 0.42 | 0.78 | 19 | 2UL |
| 2 | 50 | 0.35 | 0.80 | 18 | empty |
Modifications
Observed in the structure: 1 covalent, 1 disulfide (covalent ligand, disulfide).
Compared structures
- 4OPZ · Crystal structure of stabilized TEM-1 beta-lactamase variant v.13 carrying G238S mutation… · 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 Q8KMX3
- Elsewhere: RCSB PDB 4OPZ · PDBe 4OPZ · UniProt Q8KMX3
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