MolNFT v1 · #86846 · protein
Crystal structure of cpxahdc (orthorhombic form 1)
4BIU · Sensor protein cpxa: “Crystal structure of cpxahdc (orthorhombic form 1)”. X-ray diffraction, 2 ligands (ADP, SO4), 20 pockets (best druggability 0.83). MolNFT v1 #86846 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 4BIU
- Type
- protein
- Length
- 1,512 residues
- Chains
- 6
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Sensor protein cpxa
- EC
- 2.7.13.3
- UniProt
- P0AE82
- Ligands
- ADP, SO4
- Pockets
- 20 · best druggability 0.83
Structure
x-ray diffraction · 6 distinct chains · 55% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Sensor protein cpxa (EC 2.7.13.3) | protein | 252 | 56% helix, 16% strand | P0AE82 |
| B | Sensor protein cpxa (EC 2.7.13.3) | protein | 249 | 55% helix, 17% strand | P0AE82 |
| C | Sensor protein cpxa (EC 2.7.13.3) | protein | 256 | 56% helix, 16% strand | P0AE82 |
| D | Sensor protein cpxa (EC 2.7.13.3) | protein | 268 | 52% helix, 16% strand | P0AE82 |
| E | Sensor protein cpxa (EC 2.7.13.3) | protein | 237 | 58% helix, 18% strand | P0AE82 |
| F | Sensor protein cpxa (EC 2.7.13.3) | protein | 250 | 54% helix, 17% strand | P0AE82 |
Ligands and binding sites
- ADP · Adenosine-5'-diphosphate · ligand · 3 copies · chains C, E, F
- SO4 · Sulfate ion · ion · 3 copies · chains D, 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, 9 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 837 | 0.83 | 0.86 | 92 | ADP |
| 2 | 740 | 0.81 | 0.85 | 100 | SO4 |
| 3 | 422 | 0.79 | 0.87 | 61 | empty |
| 4 | 508 | 0.75 | 0.83 | 56 | empty |
| 5 | 630 | 0.75 | 0.82 | 66 | empty |
Interfaces
11 interfaces between chains.
- A–B · 3424 Ų buried · 26 hydrogen bonds · protein-protein
- C–D · 2962 Ų buried · 19 hydrogen bonds · protein-protein
- E–F · 2641 Ų buried · 15 hydrogen bonds · protein-protein
- B–C · 1057 Ų buried · 9 hydrogen bonds · protein-protein
- D–E · 421 Ų buried · 6 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 P0AE82
- Elsewhere: RCSB PDB 4BIU · PDBe 4BIU · UniProt P0AE82
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