MolNFT v1 · #160667 · protein
R261A/S128A S. typhimurium siroheme synthase
6PR2: “R261A/S128A S. typhimurium siroheme synthase”. X-ray diffraction, 2 ligands (SAH, CL), 9 pockets (best druggability 0.79). MolNFT v1 #160667 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 6PR2
- Type
- protein
- Length
- 892 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Siroheme synthase
- EC
- 2.1.1.107, 1.3.1.76, 4.99.1.4
- UniProt
- A0A0F7JCI1
- Ligands
- SAH, CL
- Pockets
- 9 · best druggability 0.79
Structure
x-ray diffraction · 2 distinct chains · 41% helix, 22% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Siroheme synthase (EC 2.1.1.107, 1.3.1.76, 4.99.1.4) | protein | 448 | 40% helix, 22% strand | A0A0F7JCI1 |
| B | Siroheme synthase (EC 2.1.1.107, 1.3.1.76, 4.99.1.4) | protein | 444 | 41% helix, 22% strand | A0A0F7JCI1 |
Ligands and binding sites
- SAH · S-adenosyl-L-homocysteine · ligand · 2 copies · chains A, B
- CL · Chloride ion · ion · 3 copies · chains A, B
- MES · 2-(N-morpholino)-ethanesulfonic acid · additive · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
9 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 914 | 0.79 | 0.81 | 78 | CL |
| 2 | 570 | 0.77 | 0.84 | 66 | MES |
| 3 | 571 | 0.71 | 0.80 | 64 | SAH |
| 4 | 431 | 0.68 | 0.80 | 55 | SAH |
| 5 | 159 | 0.45 | 0.75 | 22 | empty |
Interfaces
1 interface between chains.
- A–B · 6338 Ų buried · 84 hydrogen bonds · protein-protein
Compared structures
- 6PR2 · R261A/S128A S. typhimurium siroheme synthase · 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 A0A0F7JCI1
- Elsewhere: RCSB PDB 6PR2 · PDBe 6PR2 · UniProt A0A0F7JCI1
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