MolNFT v1 · #27116 · protein
Crystal structure of mcsg target APC35536 from bacillus stearothermophilus
1XA0 · Putative NADPH dependent oxidoreductases: “Crystal structure of mcsg target APC35536 from bacillus stearothermophilus”. X-ray diffraction, 2 ligands (SO4, CL), 5 pockets (best druggability 0.83). MolNFT v1 #27116 on GenesisL1: 3D…
- PDB
- 1XA0
- Type
- protein
- Length
- 636 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Putative NADPH dependent oxidoreductases
- Ligands
- SO4, CL
- Pockets
- 5 · best druggability 0.83
Structure
x-ray diffraction · 2 distinct chains · 31% helix, 28% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Putative NADPH dependent oxidoreductases | protein | 319 | 31% helix, 29% strand | — |
| B | Putative NADPH dependent oxidoreductases | protein | 317 | 30% helix, 28% strand | — |
Ligands and binding sites
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 786 | 0.83 | 0.86 | 90 | SO4 |
| 2 | 323 | 0.74 | 0.86 | 48 | SO4 |
| 3 | 116 | 0.42 | 0.76 | 27 | empty |
| 4 | 52 | 0.32 | 0.77 | 12 | empty |
| 5 | 60 | 0.30 | 0.75 | 15 | empty |
Interfaces
1 interface between chains.
- A–B · 656 Ų buried · 3 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 11 modified, 2 d-amino (engineered, D-amino acid).
Compared structures
- 1XA0 · Crystal Structure of MCSG Target APC35536 from Bacillus stearothermophilus · 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
- Elsewhere: RCSB PDB 1XA0 · PDBe 1XA0
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