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Crystal structure of the D141A variant of B. pseudomallei katgin complex with isoniazid
Analyse Crystal structure of the D141A variant of B. pseudomallei katgin complex with… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 5SYJ
- Type
- protein
- Length
- 1,426 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Catalase-peroxidase
- EC
- 1.11.1.21
- UniProt
- Q3JNW6
- Ligands
- NIZ, HEM, NA, CL, PO4
- Pockets
- 20 · best druggability 0.85
Structure
x-ray diffraction · 1 distinct chain · 46% helix, 7% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Catalase-peroxidase (EC 1.11.1.21) | protein | 713 | 46% helix, 7% strand | Q3JNW6 |
Ligands and binding sites
- NIZ · pyridine-4-carbohydrazide · ligand · 4 copies · chains A, B
- HEM · Protoporphyrin IX containing Fe · ligand · 2 copies · chains A, B
- NA · Sodium ion · metal · 2 copies · chains A, B
- CL · Chloride ion · ion · 2 copies · chains A, B
- PO4 · Phosphate ion · ion · 2 copies · chains A, B
- MPD · (4S)-2-methyl-2,4-pentanediol · additive · 8 copies · chains A, B
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 | 840 | 0.85 | 0.87 | 105 | empty |
| 2 | 608 | 0.83 | 0.87 | 66 | HEM, MPD, NIZ |
| 3 | 611 | 0.82 | 0.87 | 72 | HEM, MPD, NIZ |
| 4 | 97 | 0.77 | 0.98 | 19 | empty |
| 5 | 99 | 0.77 | 0.98 | 18 | empty |
Interfaces
1 interface between chains.
- A–B · 3719 Ų buried · 42 hydrogen bonds · protein-protein
Compared structures
- 5SYJ · Crystal structure of the D141A variant of B. pseudomallei KatGin complex with isoniazid · the same entry in another collection · chain A against A, TM-score 1.00
- Q3JNW6 · AlphaFold monomer V2.0 prediction for catalase-peroxidase (Q3JNW6) · a predicted model of the same protein · 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 Q3JNW6
- Elsewhere: RCSB PDB 5SYJ · PDBe 5SYJ · UniProt Q3JNW6
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