MolNFT v1 · #79270 · protein
Crystal structure of the response regulator rocr
3SY8: “Crystal structure of the response regulator rocr”. X-ray diffraction, 1 ligand (MG), 20 pockets (best druggability 0.81). MolNFT v1 #79270 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 3SY8
- Type
- protein
- Length
- 1,532 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Rocr
- UniProt
- Q9HX69
- Ligands
- MG
- Pockets
- 20 · best druggability 0.81
Structure
x-ray diffraction · 4 distinct chains · 47% helix, 21% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Rocr | protein | 389 | 47% helix, 22% strand | Q9HX69 |
| B | Rocr | protein | 392 | 46% helix, 22% strand | Q9HX69 |
| C | Rocr | protein | 380 | 49% helix, 21% strand | Q9HX69 |
| D | Rocr | protein | 371 | 45% helix, 19% strand | Q9HX69 |
Ligands and binding sites
- MG · Magnesium ion · metal · 4 copies · chains A, B, C, D
- EPE · 4-(2-hydroxyethyl)-1-piperazine ethanesulfonic acid · additive · chains A, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 12 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1056 | 0.81 | 0.82 | 98 | empty |
| 2 | 258 | 0.80 | 0.92 | 38 | empty |
| 3 | 295 | 0.79 | 0.90 | 49 | EPE |
| 4 | 289 | 0.78 | 0.90 | 48 | empty |
| 5 | 760 | 0.77 | 0.82 | 69 | empty |
Interfaces
6 interfaces between chains.
- C–D · 1641 Ų buried · 7 hydrogen bonds · protein-protein
- A–C · 1418 Ų buried · 18 hydrogen bonds · protein-protein
- B–D · 1413 Ų buried · 16 hydrogen bonds · protein-protein
- A–B · 1021 Ų buried · 9 hydrogen bonds · protein-protein
- A–D · 929 Ų buried · 2 hydrogen bonds · protein-protein
Compared structures
- 3SY8 · Crystal structure of the response regulator RocR · 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 Q9HX69
- Elsewhere: RCSB PDB 3SY8 · PDBe 3SY8 · UniProt Q9HX69
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