MolNFT v1 · #113518 · protein
Crystal structure of universal stress protein MSMEG_3811 in complex with camp
5AHW: “Crystal structure of universal stress protein MSMEG_3811 in complex with camp”. X-ray diffraction, 4 ligands (CMP, POG, SO4), 10 pockets (best druggability 0.79). MolNFT v1 #113518 on GenesisL1: 3D structure, binding sites and…
- PDB
- 5AHW
- Type
- protein
- Length
- 774 residues
- Chains
- 6
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Universal stress protein
- UniProt
- A0QYW6
- Ligands
- CMP, POG, SO4, CL
- Pockets
- 10 · best druggability 0.79
Structure
x-ray diffraction · 4 distinct chains · 46% helix, 23% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, E, F | Universal stress protein | protein | 125 | 46% helix, 24% strand | A0QYW6 |
| B | Universal stress protein | protein | 127 | 46% helix, 24% strand | A0QYW6 |
| C | Universal stress protein | protein | 146 | 45% helix, 21% strand | A0QYW6 |
| D | Universal stress protein | protein | 126 | 46% helix, 24% strand | A0QYW6 |
Ligands and binding sites
- CMP · Adenosine-3',5'-cyclic-monophosphate · ligand · 6 copies · chains A, B, C, D, E, F
- POG · (20S)-2,5,8,11,14,17-hexamethyl-3,6,9,12,15,18-hexaoxahenicosane-1,20-diol · ligand · 3 copies · chains C, D, E, F
- SO4 · Sulfate ion · ion · 7 copies · chains A, B, D, E, F, C
- CL · Chloride ion · ion · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
10 pockets found on a 1 Å grid, 9 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1096 | 0.79 | 0.80 | 113 | CMP, SO4, POG |
| 2 | 952 | 0.76 | 0.79 | 77 | empty |
| 3 | 140 | 0.63 | 0.86 | 25 | SO4 |
| 4 | 93 | 0.60 | 0.88 | 21 | SO4 |
| 5 | 50 | 0.57 | 0.91 | 18 | empty |
Interfaces
8 interfaces between chains.
- C–D · 1035 Ų buried · 17 hydrogen bonds · protein-protein
- A–B · 1033 Ų buried · 20 hydrogen bonds · protein-protein
- E–F · 962 Ų buried · 16 hydrogen bonds · protein-protein
- B–D · 639 Ų buried · 8 hydrogen bonds · protein-protein
- D–F · 313 Ų buried · 7 hydrogen bonds · protein-protein
Compared structures
- 5AHW · Crystal structure of universal stress protein MSMEG_3811 in complex with cAMP · the same entry in another collection · chain D against D, 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 A0QYW6
- Elsewhere: RCSB PDB 5AHW · PDBe 5AHW · UniProt A0QYW6
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