MolNFT v1 · #59661 · protein
Crystal structure of the shv-1 beta-LACTAMASE/BETA-lactamase inhibitor protein (blip) E73M complex
3C4P · Beta-lactamase shv-1: “Crystal structure of the shv-1 beta-LACTAMASE/BETA-lactamase inhibitor protein (blip) E73M complex”. X-ray diffraction, 1 ligand (SO4), 3 pockets (best druggability 0.72). MolNFT v1 #59661 on GenesisL1: 3D…
- PDB
- 3C4P
- Type
- protein
- Length
- 430 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Beta-lactamase shv-1; Beta-lactamase inhibitory protein
- EC
- 3.5.2.6
- UniProt
- P0AD64, P35804
- Ligands
- SO4
- Pockets
- 3 · best druggability 0.72
Structure
x-ray diffraction · 2 distinct chains · 35% helix, 24% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Beta-lactamase shv-1 (EC 3.5.2.6) | protein | 265 | 45% helix, 17% strand | P0AD64 |
| B | Beta-lactamase inhibitory protein | protein | 165 | 21% helix, 36% strand | P35804 |
Ligands and binding sites
- SO4 · Sulfate ion · ion · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 123 | 0.72 | 0.92 | 40 | empty |
| 2 | 141 | 0.56 | 0.82 | 28 | empty |
| 3 | 62 | 0.28 | 0.73 | 14 | empty |
Interfaces
1 interface between chains.
- A–B · 1324 Ų buried · 23 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 3 disulfide (disulfide).
Compared structures
- 3C4P · Crystal Structure of the SHV-1 Beta-lactamase/Beta-lactamase inhibitor protein (BLIP)… · the same entry in another collection · chain A against A, TM-score 1.00
- P35804 · AlphaFold monomer V2.0 prediction for beta-lactamase inhibitory protein (P35804) · a predicted model of the same protein · chain B against A, TM-score 0.99
- P0AD64 · AlphaFold monomer V2.0 prediction for beta-lactamase shv-1 (P0AD64) · a predicted model of the same protein · chain A against A, TM-score 0.99
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
- Every structure of UniProt P35804
- Elsewhere: RCSB PDB 3C4P · PDBe 3C4P · UniProt P0AD64 · UniProt P35804
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