Research workbench
B. pseudomallei katg crystallized in the presence of benzoyl hydrazide
Analyse B. pseudomallei katg crystallized in the presence of benzoyl hydrazide in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 6MPY
- Type
- protein
- Length
- 1,424 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Catalase-peroxidase
- EC
- 1.11.1.21
- UniProt
- A0A095KYK6
- Ligands
- HEM, NA, OXY, CL, PO4
- Pockets
- 20 · best druggability 0.85
Structure
x-ray diffraction · 1 distinct chain · 45% helix, 8% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Catalase-peroxidase (EC 1.11.1.21) | protein | 712 | 45% helix, 8% strand | A0A095KYK6 |
Ligands and binding sites
- HEM · Protoporphyrin IX containing Fe · ligand · 2 copies · chains A, B
- NA · Sodium ion · metal · 2 copies · chains A, B
- OXY · Oxygen molecule · ion · 2 copies · chains A, B
- CL · Chloride ion · ion · chains A, B
- PO4 · Phosphate ion · ion · chains A
- MPD · (4S)-2-methyl-2,4-pentanediol · additive · 3 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 | 824 | 0.85 | 0.88 | 96 | empty |
| 2 | 557 | 0.82 | 0.88 | 68 | HEM, OXY, MPD |
| 3 | 563 | 0.81 | 0.87 | 67 | HEM, OXY, MPD |
| 4 | 103 | 0.78 | 0.98 | 19 | empty |
| 5 | 89 | 0.77 | 0.98 | 19 | empty |
Interfaces
1 interface between chains.
- A–B · 3645 Ų buried · 44 hydrogen bonds · protein-protein
Compared structures
- 6MPY · B. pseudomallei KatG crystallized in the presence of benzoyl hydrazide · 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 A0A095KYK6
- Elsewhere: RCSB PDB 6MPY · PDBe 6MPY · UniProt A0A095KYK6
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