MolNFT v1 · #105561 · protein
The role of protein-ligand contacts in allosteric regulation of the escherichia COLI catabolite activator protein
4R8H · Camp-activated global transcriptional regulator crp: “The role of protein-ligand contacts in allosteric regulation of the escherichia COLI catabolite activator…”. X-ray diffraction, 1 ligand (SP1), 4 pockets (best druggability…
- PDB
- 4R8H
- Type
- protein
- Length
- 401 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Camp-activated global transcriptional regulator crp
- UniProt
- P0ACJ8
- Ligands
- SP1
- Pockets
- 4 · best druggability 0.75
Structure
x-ray diffraction · 2 distinct chains · 41% helix, 30% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Camp-activated global transcriptional regulator crp | protein | 200 | 41% helix, 31% strand | P0ACJ8 |
| B | Camp-activated global transcriptional regulator crp | protein | 201 | 41% helix, 29% strand | P0ACJ8 |
Ligands and binding sites
- SP1 · 6-(6-amino-purin-9-yl)-2-thioxo-tetrahydro-2-furo[3,2-d][1,3,2]dioxaphosphinine-2,7-diol · ligand · 4 copies · chains A, B
- GOL · Glycerol · additive · 7 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 562 | 0.75 | 0.82 | 74 | SP1, GOL |
| 2 | 367 | 0.75 | 0.85 | 47 | SP1, GOL |
| 3 | 108 | 0.36 | 0.73 | 18 | empty |
| 4 | 74 | 0.33 | 0.75 | 11 | empty |
Interfaces
1 interface between chains.
- A–B · 1604 Ų buried · 6 hydrogen bonds · protein-protein
Compared structures
- 4R8H · The role of protein-ligand contacts in allosteric regulation of the Escherichia coli… · the same entry in another collection · chain A against A, TM-score 1.00
- P0ACJ8 · AlphaFold monomer V2.0 prediction for camp-activated global transcriptional regulator crp… · a predicted model of the same protein · chain A against A, TM-score 0.97
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 P0ACJ8
- Elsewhere: RCSB PDB 4R8H · PDBe 4R8H · UniProt P0ACJ8
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