MolNFT v1 · #87770 · protein
Crystal structure of cpxahdc in complex with ATP (hexagonal form)
4CB0 · Sensor protein cpxa: “Crystal structure of cpxahdc in complex with ATP (hexagonal form)”. X-ray diffraction, 2 ligands (ATP, SO4), 5 pockets (best druggability 0.77). MolNFT v1 #87770 on GenesisL1: 3D structure, binding sites and…
- PDB
- 4CB0
- Type
- protein
- Length
- 460 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Sensor protein cpxa
- EC
- 2.7.13.3
- UniProt
- P0AE82
- Ligands
- ATP, SO4
- Pockets
- 5 · best druggability 0.77
Structure
x-ray diffraction · 2 distinct chains · 54% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Sensor protein cpxa (EC 2.7.13.3) | protein | 240 | 56% helix, 17% strand | P0AE82 |
| B | Sensor protein cpxa (EC 2.7.13.3) | protein | 220 | 52% helix, 20% strand | P0AE82 |
Ligands and binding sites
- ATP · Adenosine-5'-triphosphate · ligand · 2 copies · chains A, B
- SO4 · Sulfate ion · ion · 5 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 477 | 0.77 | 0.85 | 61 | ATP |
| 2 | 337 | 0.72 | 0.84 | 39 | ATP |
| 3 | 275 | 0.58 | 0.78 | 28 | empty |
| 4 | 257 | 0.52 | 0.75 | 27 | empty |
| 5 | 136 | 0.42 | 0.75 | 16 | SO4 |
Interfaces
1 interface between chains.
- A–B · 2686 Ų buried · 19 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 11 modified (engineered).
Compared structures
- 4CB0 · Crystal structure of CpxAHDC in complex with ATP (hexagonal form) · the same entry in another collection · chain A against A, TM-score 1.00
- P0AE82 · AlphaFold monomer V2.0 prediction for sensor histidine kinase cpxa (P0AE82) · a predicted model of the same protein · chain A against A, TM-score 0.74
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 P0AE82
- Elsewhere: RCSB PDB 4CB0 · PDBe 4CB0 · UniProt P0AE82
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