MolNFT v1 · #179852 · protein
Crystal structure of oxa-163 K73A in complex with meropenem
7KHY · Beta-lactamase: “Crystal structure of oxa-163 K73A in complex with meropenem”. X-ray diffraction, 3 ligands (MER, ZN, CL), 3 pockets (best druggability 0.37). MolNFT v1 #179852 on GenesisL1: 3D structure, binding sites and pockets…
- PDB
- 7KHY
- Type
- protein
- Length
- 237 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Beta-lactamase
- EC
- 3.5.2.6
- UniProt
- F6KZJ2
- Ligands
- MER, ZN, CL
- Pockets
- 3 · best druggability 0.37
Structure
x-ray diffraction · 1 distinct chain · 41% helix, 21% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Beta-lactamase (EC 3.5.2.6) | protein | 237 | 41% helix, 21% strand | F6KZJ2 |
Ligands and binding sites
- MER · (4R,5S)-3-{[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-5-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-4-methyl-4,5-dihydro-1H-pyrrole-2-carboxylic acid · ligand · chains A
- ZN · Zinc ion · metal · 2 copies · chains A
- CL · Chloride ion · ion · 2 copies · chains A
- MPD · (4S)-2-methyl-2,4-pentanediol · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 0 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 57 | 0.37 | 0.79 | 19 | empty |
| 2 | 66 | 0.28 | 0.73 | 17 | MER |
| 3 | 52 | 0.27 | 0.74 | 13 | empty |
Modifications
Observed in the structure: 1 covalent (covalent ligand).
Compared structures
- 7KHY · Crystal structure of OXA-163 K73A in complex with meropenem · 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 F6KZJ2
- Elsewhere: RCSB PDB 7KHY · PDBe 7KHY · UniProt F6KZJ2
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.