MolNFT v1 · #59390 · protein
Crystal structure of pas domain of htr-like protein from haloarcula marismortui
3BWL · Sensor protein: “Crystal structure of pas domain of htr-like protein from haloarcula marismortui”. X-ray diffraction, 2 ligands (I3A, MG), 6 pockets (best druggability 0.74). MolNFT v1 #59390 on GenesisL1: 3D structure, binding…
- PDB
- 3BWL
- Type
- protein
- Length
- 483 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Sensor protein
- EC
- 2.7.13.3
- UniProt
- Q5V5P7
- Ligands
- I3A, MG
- Pockets
- 6 · best druggability 0.74
Structure
x-ray diffraction · 4 distinct chains · 34% helix, 37% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Sensor protein (EC 2.7.13.3) | protein | 125 | 37% helix, 35% strand | Q5V5P7 |
| B | Sensor protein (EC 2.7.13.3) | protein | 123 | 35% helix, 36% strand | Q5V5P7 |
| C | Sensor protein (EC 2.7.13.3) | protein | 114 | 31% helix, 39% strand | Q5V5P7 |
| D | Sensor protein (EC 2.7.13.3) | protein | 121 | 35% helix, 37% strand | Q5V5P7 |
Ligands and binding sites
- I3A · 1H-indole-3-carbaldehyde · ligand · 4 copies · chains A, B, C, D
- MG · Magnesium ion · metal · 5 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 58 | 0.74 | 0.99 | 15 | I3A |
| 2 | 55 | 0.74 | 0.99 | 15 | I3A |
| 3 | 51 | 0.72 | 0.99 | 15 | I3A |
| 4 | 51 | 0.72 | 0.99 | 15 | I3A |
| 5 | 266 | 0.55 | 0.77 | 33 | empty |
Interfaces
3 interfaces between chains.
- A–B · 1731 Ų buried · 26 hydrogen bonds · protein-protein
- C–D · 1636 Ų buried · 23 hydrogen bonds · protein-protein
- B–C · 192 Ų buried · 2 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 12 modified (engineered).
Compared structures
- 3BWL · Crystal structure of PAS domain of HTR-like protein from Haloarcula marismortui · the same entry in another collection · chain A against A, 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 Q5V5P7
- Elsewhere: RCSB PDB 3BWL · PDBe 3BWL · UniProt Q5V5P7
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