MolNFT v1 · #107856 · protein
Crystal structure of escherichia COLI tryptophanase purified from alkaline stressed bacterial culture.
4UP2: “Crystal structure of escherichia COLI tryptophanase purified from alkaline stressed bacterial culture.”. X-ray diffraction, 1 ligand (SO4), 20 pockets (best druggability 0.84). MolNFT v1 #107856 on GenesisL1: 3D structure, binding…
- PDB
- 4UP2
- Type
- protein
- Length
- 1,629 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Tryptophanase
- EC
- 4.1.99.1
- UniProt
- C3SLI7
- Ligands
- SO4
- Pockets
- 20 · best druggability 0.84
Structure
x-ray diffraction · 4 distinct chains · 44% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Tryptophanase (EC 4.1.99.1) | protein | 420 | 42% helix, 14% strand | C3SLI7 |
| B | Tryptophanase (EC 4.1.99.1) | protein | 408 | 44% helix, 15% strand | C3SLI7 |
| C | Tryptophanase (EC 4.1.99.1) | protein | 404 | 45% helix, 15% strand | C3SLI7 |
| D | Tryptophanase (EC 4.1.99.1) | protein | 397 | 45% helix, 14% strand | C3SLI7 |
Ligands and binding sites
- SO4 · Sulfate ion · ion · 28 copies · chains A, B, D, C
- BME · Beta-mercaptoethanol · additive · chains B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 12 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 230 | 0.84 | 0.97 | 39 | empty |
| 2 | 232 | 0.84 | 0.97 | 42 | empty |
| 3 | 839 | 0.76 | 0.79 | 95 | SO4, BME |
| 4 | 584 | 0.67 | 0.77 | 68 | SO4 |
| 5 | 375 | 0.64 | 0.78 | 42 | SO4 |
Interfaces
6 interfaces between chains.
- B–D · 2312 Ų buried · 48 hydrogen bonds · protein-protein
- A–C · 2305 Ų buried · 41 hydrogen bonds · protein-protein
- A–B · 1966 Ų buried · 21 hydrogen bonds · protein-protein
- C–D · 1310 Ų buried · 19 hydrogen bonds · protein-protein
- B–C · 459 Ų buried · 5 hydrogen bonds · protein-protein
Compared structures
- 4UP2 · Crystal structure of Escherichia coli tryptophanase purified from alkaline stressed… · the same entry in another collection · chain A against A, 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 C3SLI7
- Elsewhere: RCSB PDB 4UP2 · PDBe 4UP2 · UniProt C3SLI7
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