Research workbench
Crystal structure of ctx-M-14 with compound 3
Analyse Crystal structure of ctx-M-14 with compound 3 in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 6MD8
- Type
- protein
- Length
- 523 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Beta-lactamase ctx-M-14
- UniProt
- A0A2S1PK93
- Ligands
- J84
- Pockets
- 1 · best druggability 0.76
Structure
x-ray diffraction · 2 distinct chains · 44% helix, 20% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Beta-lactamase ctx-M-14 | protein | 263 | 44% helix, 19% strand | A0A2S1PK93 |
| B | Beta-lactamase ctx-M-14 | protein | 260 | 43% helix, 20% strand | A0A2S1PK93 |
Ligands and binding sites
- J84 · 1-(2,4-dichlorophenyl)-4-(1H-tetrazol-5-yl)-1H-pyrazol-5-amine · ligand · 3 copies · chains A, B
- DMS · Dimethyl sulfoxide · additive · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
1 pocket found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1179 | 0.76 | 0.79 | 129 | J84, DMS |
Interfaces
1 interface between chains.
- A–B · 597 Ų buried · 2 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 1 modified (cyclization).
Compared structures
- 6MD8 · Crystal structure of CTX-M-14 with compound 3 · 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 6MD8 · PDBe 6MD8 · UniProt A0A2S1PK93
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