MolNFT v1 · #16130 · protein
Crystal structure of aquifex aeolicus nusg in P2(1)
1NPP · Transcription antitermination protein nusg: “Crystal structure of aquifex aeolicus nusg in P2(1)”. X-ray diffraction, 7 pockets (best druggability 0.63). MolNFT v1 #16130 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 1NPP
- Type
- protein
- Length
- 963 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Transcription antitermination protein nusg
- UniProt
- O67757
- Pockets
- 7 · best druggability 0.63
Structure
x-ray diffraction · 4 distinct chains · 18% helix, 42% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Transcription antitermination protein nusg | protein | 244 | 20% helix, 42% strand | O67757 |
| B | Transcription antitermination protein nusg | protein | 241 | 18% helix, 43% strand | O67757 |
| C | Transcription antitermination protein nusg | protein | 238 | 18% helix, 43% strand | O67757 |
| D | Transcription antitermination protein nusg | protein | 240 | 15% helix, 41% strand | O67757 |
Ligands and binding sites
- IPA · Isopropyl alcohol · additive · 2 copies · chains D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 437 | 0.63 | 0.77 | 46 | empty |
| 2 | 453 | 0.60 | 0.75 | 48 | empty |
| 3 | 137 | 0.41 | 0.75 | 24 | empty |
| 4 | 92 | 0.33 | 0.73 | 18 | empty |
| 5 | 55 | 0.30 | 0.75 | 14 | empty |
Interfaces
4 interfaces between chains.
- A–B · 1347 Ų buried · 19 hydrogen bonds · protein-protein
- A–C · 726 Ų buried · 7 hydrogen bonds · protein-protein
- C–D · 679 Ų buried · 6 hydrogen bonds · protein-protein
- B–C · 111 Ų buried · 3 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 4 disulfide (disulfide).
Compared structures
- 1NPP · Crystal structure of aquifex aeolicus nusg in P2(1) · the same entry in another collection · chain D against D, TM-score 1.00
- O67757 · AlphaFold monomer V2.0 prediction for transcription TERMINATION/ANTITERMINATION protein… · a predicted model of the same protein · chain B against A, TM-score 0.80
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 O67757
- Elsewhere: RCSB PDB 1NPP · PDBe 1NPP · UniProt O67757
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