MolNFT v1 · #92600 · protein
Shv-1 beta-lactamase in complex with penam sulfone SA1-204
4GD6 · Beta-lactamase shv-1: “Shv-1 beta-lactamase in complex with penam sulfone SA1-204”. X-ray diffraction, 2 ligands (MA4, 17K), 2 pockets (best druggability 0.66). MolNFT v1 #92600 on GenesisL1: 3D structure, binding sites and pockets…
- PDB
- 4GD6
- Type
- protein
- Length
- 265 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Beta-lactamase shv-1
- EC
- 3.5.2.6
- UniProt
- P0AD64
- Ligands
- MA4, 17K
- Pockets
- 2 · best druggability 0.66
Structure
x-ray diffraction · 1 distinct chain · 46% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Beta-lactamase shv-1 (EC 3.5.2.6) | protein | 265 | 46% helix, 17% strand | P0AD64 |
Ligands and binding sites
- MA4 · Cyclohexyl-hexyl-beta-D-maltoside · ligand · 2 copies · chains A
- 17K · (3R)-N-(2-formylindolizin-3-yl)-4-[(phenylacetyl)oxy]-3-sulfino-D-valine · ligand · 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, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 209 | 0.66 | 0.84 | 23 | MA4 |
| 2 | 73 | 0.29 | 0.73 | 19 | 17K |
Modifications
Observed in the structure: 1 covalent, 1 disulfide (covalent ligand, disulfide).
Compared structures
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 P0AD64
- Elsewhere: RCSB PDB 4GD6 · PDBe 4GD6 · UniProt P0AD64
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