MolNFT v1 · #160862 · protein
Adc-7 in complex with boronic acid transition state inhibitor LP06
6PWL · Beta-lactamase: “Adc-7 in complex with boronic acid transition state inhibitor LP06”. X-ray diffraction, 2 ligands (LP0, GLY), 10 pockets (best druggability 0.74). MolNFT v1 #160862 on GenesisL1: 3D structure, binding sites and…
- PDB
- 6PWL
- Type
- protein
- Length
- 1,423 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Beta-lactamase
- EC
- 3.5.2.6
- UniProt
- Q6DRA1
- Ligands
- LP0, GLY
- Pockets
- 10 · best druggability 0.74
Structure
x-ray diffraction · 4 distinct chains · 42% helix, 20% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Beta-lactamase (EC 3.5.2.6) | protein | 356 | 42% helix, 20% strand | Q6DRA1 |
| B | Beta-lactamase (EC 3.5.2.6) | protein | 358 | 42% helix, 20% strand | Q6DRA1 |
| C | Beta-lactamase (EC 3.5.2.6) | protein | 355 | 41% helix, 20% strand | Q6DRA1 |
| D | Beta-lactamase (EC 3.5.2.6) | protein | 354 | 41% helix, 20% strand | Q6DRA1 |
Ligands and binding sites
- LP0 · (7Z)-7-(2-amino-1,3-thiazol-4-yl)-1,1,3-trihydroxy-10, 10-dimethyl-1,6-dioxo-2,9-dioxa-5,8-diaza-1lambda~5~-phospha-3-boraundec-7-en-11-oic acid · ligand · 4 copies · chains A, B, C, D
- GLY · Glycine · ligand · chains C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
10 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 761 | 0.74 | 0.79 | 64 | empty |
| 2 | 660 | 0.70 | 0.78 | 84 | LP0 |
| 3 | 310 | 0.60 | 0.78 | 60 | LP0, GLY |
| 4 | 254 | 0.55 | 0.77 | 42 | LP0 |
| 5 | 233 | 0.53 | 0.77 | 44 | LP0 |
Interfaces
5 interfaces between chains.
- B–C · 385 Ų buried · 7 hydrogen bonds · protein-protein
- A–B · 265 Ų buried · 2 hydrogen bonds · protein-protein
- A–C · 95 Ų buried · 0 hydrogen bonds · protein-protein
- B–D · 41 Ų buried · 0 hydrogen bonds · protein-protein
- C–D · 40 Ų buried · 0 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 4 covalent (covalent ligand).
Compared structures
- 6PWL · ADC-7 in complex with boronic acid transition state inhibitor LP06 · the same entry in another collection · chain D against D, 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 Q6DRA1
- Elsewhere: RCSB PDB 6PWL · PDBe 6PWL · UniProt Q6DRA1
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