MolNFT v1 · #142888 · protein
Crystal structure of E. COLI bepa
6AIT · Beta-barrel assembly-enhancing protease: “Crystal structure of E. COLI bepa”. X-ray diffraction, 1 ligand (ZN), 20 pockets (best druggability 0.79). MolNFT v1 #142888 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 6AIT
- Type
- protein
- Length
- 2,483 residues
- Chains
- 6
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Beta-barrel assembly-enhancing protease
- EC
- 3.4.-.-
- UniProt
- P66948
- Ligands
- ZN
- Pockets
- 20 · best druggability 0.79
Structure
x-ray diffraction · 6 distinct chains · 68% helix, 4% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Beta-barrel assembly-enhancing protease (EC 3.4.-.-) | protein | 418 | 68% helix, 4% strand | P66948 |
| B | Beta-barrel assembly-enhancing protease (EC 3.4.-.-) | protein | 418 | 67% helix, 4% strand | P66948 |
| C | Beta-barrel assembly-enhancing protease (EC 3.4.-.-) | protein | 415 | 69% helix, 4% strand | P66948 |
| D | Beta-barrel assembly-enhancing protease (EC 3.4.-.-) | protein | 416 | 67% helix, 4% strand | P66948 |
| E | Beta-barrel assembly-enhancing protease (EC 3.4.-.-) | protein | 410 | 68% helix, 4% strand | P66948 |
| F | Beta-barrel assembly-enhancing protease (EC 3.4.-.-) | protein | 406 | 68% helix, 4% strand | P66948 |
Ligands and binding sites
- ZN · Zinc ion · metal · 6 copies · chains A, B, C, D, E, F
- TRS · 2-amino-2-hydroxymethyl-propane-1,3-diol · additive · 6 copies · chains A, B, C, D, E, F
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 20 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1158 | 0.79 | 0.81 | 120 | TRS |
| 2 | 618 | 0.74 | 0.81 | 65 | empty |
| 3 | 57 | 0.73 | 0.99 | 16 | empty |
| 4 | 545 | 0.68 | 0.78 | 60 | empty |
| 5 | 504 | 0.67 | 0.78 | 60 | empty |
Interfaces
10 interfaces between chains.
- A–C · 636 Ų buried · 6 hydrogen bonds · protein-protein
- D–E · 514 Ų buried · 12 hydrogen bonds · protein-protein
- C–E · 485 Ų buried · 13 hydrogen bonds · protein-protein
- C–D · 484 Ų buried · 12 hydrogen bonds · protein-protein
- E–F · 424 Ų buried · 5 hydrogen bonds · protein-protein
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 P66948
- Elsewhere: RCSB PDB 6AIT · PDBe 6AIT · UniProt P66948
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