MolNFT v1 · #105382 · protein
Crystal structure of shv-1 B-lactamase in complex with 6B- (HYDROXYMETHYL)PENICILLANIC acid sulfone psr-283A
4R3B · Beta-lactamase shv-1: “Crystal structure of shv-1 B-lactamase in complex with 6B- (HYDROXYMETHYL)PENICILLANIC acid sulfone psr-283A”. X-ray diffraction, 2 ligands (MA4, 3GE), 2 pockets (best druggability 0.68). MolNFT v1 #105382 on…
- PDB
- 4R3B
- 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, 3GE
- Pockets
- 2 · best druggability 0.68
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
- 3GE · N-[(1E)-2-formyl-3-hydroxyprop-1-en-1-yl]-3-[(S)-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 | 199 | 0.68 | 0.85 | 23 | MA4 |
| 2 | 64 | 0.27 | 0.73 | 16 | 3GE |
Modifications
Observed in the structure: 1 covalent, 1 disulfide (covalent ligand, disulfide).
Compared structures
- 4R3B · Crystal structure of SHV-1 b-lactamase in complex with 6b-(hydroxymethyl)penicillanic… · the same entry in another collection · chain A against A, TM-score 1.00
- 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 0.98
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 4R3B · PDBe 4R3B · UniProt P0AD64
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