MolNFT v1 · #87290 · protein
Structural basis of subtilase cytotoxin subab assembly
4BWG: “Structural basis of subtilase cytotoxin subab assembly”. X-ray diffraction, 1 ligand (SO4), 19 pockets (best druggability 0.68). MolNFT v1 #87290 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 4BWG
- Type
- protein
- Length
- 1,670 residues
- Chains
- 12
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Suba; Subtilase cytotoxin, subunit B
- UniProt
- Q6EZC2, Q3ZTX8
- Ligands
- SO4
- Pockets
- 19 · best druggability 0.68
Structure
x-ray diffraction · 11 distinct chains · 27% helix, 32% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Suba | protein | 321 | 34% helix, 19% strand | Q6EZC2 |
| B | Subtilase cytotoxin, subunit B | protein | 95 | 24% helix, 40% strand | Q3ZTX8 |
| C | Subtilase cytotoxin, subunit B | protein | 114 | 20% helix, 42% strand | Q3ZTX8 |
| D | Subtilase cytotoxin, subunit B | protein | 97 | 26% helix, 42% strand | Q3ZTX8 |
| E | Subtilase cytotoxin, subunit B | protein | 106 | 22% helix, 36% strand | Q3ZTX8 |
| F | Subtilase cytotoxin, subunit B | protein | 108 | 21% helix, 42% strand | Q3ZTX8 |
| G | Suba | protein | 320 | 34% helix, 19% strand | Q6EZC2 |
| H, L | Subtilase cytotoxin, subunit B | protein | 106 | 22% helix, 42% strand | Q3ZTX8 |
| I | Subtilase cytotoxin, subunit B | protein | 108 | 21% helix, 44% strand | Q3ZTX8 |
| J | Subtilase cytotoxin, subunit B | protein | 90 | 26% helix, 34% strand | Q3ZTX8 |
| K | Subtilase cytotoxin, subunit B | protein | 99 | 20% helix, 42% strand | Q3ZTX8 |
Ligands and binding sites
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
19 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 566 | 0.68 | 0.78 | 59 | empty |
| 2 | 578 | 0.67 | 0.77 | 49 | empty |
| 3 | 374 | 0.65 | 0.79 | 45 | empty |
| 4 | 305 | 0.64 | 0.81 | 31 | GOL |
| 5 | 621 | 0.64 | 0.74 | 68 | empty |
Interfaces
22 interfaces between chains.
- I–L · 1049 Ų buried · 28 hydrogen bonds · protein-protein
- C–F · 1045 Ų buried · 27 hydrogen bonds · protein-protein
- C–E · 1044 Ų buried · 25 hydrogen bonds · protein-protein
- B–F · 1020 Ų buried · 23 hydrogen bonds · protein-protein
- H–L · 998 Ų buried · 24 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 12 disulfide (disulfide).
Compared structures
- 4BWG · Structural basis of subtilase cytotoxin SubAB assembly · the same entry in another collection · chain L against L, 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 Q6EZC2
- Every structure of UniProt Q3ZTX8
- Elsewhere: RCSB PDB 4BWG · PDBe 4BWG · UniProt Q6EZC2 · UniProt Q3ZTX8
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