MolNFT v1 · #144622 · protein
Crystal structure of halogenase pltm in complex with phloroglucinol and FAD
6BZA: “Crystal structure of halogenase pltm in complex with phloroglucinol and FAD”. X-ray diffraction, 3 ligands (13X, FAD, CL), 18 pockets (best druggability 0.80). MolNFT v1 #144622 on GenesisL1: 3D structure, binding sites and pockets…
- PDB
- 6BZA
- Type
- protein
- Length
- 2,001 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Halogenase pltm
- EC
- 3.8.1.1
- UniProt
- Q4KCZ3
- Ligands
- 13X, FAD, CL
- Pockets
- 18 · best druggability 0.80
Structure
x-ray diffraction · 2 distinct chains · 44% helix, 20% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, D | Halogenase pltm (EC 3.8.1.1) | protein | 500 | 44% helix, 21% strand | Q4KCZ3 |
| C | Halogenase pltm (EC 3.8.1.1) | protein | 501 | 44% helix, 20% strand | Q4KCZ3 |
Ligands and binding sites
- 13X · benzene-1,3,5-triol · ligand · 3 copies · chains A, B, C
- FAD · Flavin-adenine dinucleotide · ligand · 2 copies · chains A, B
- CL · Chloride ion · ion · 2 copies · chains C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
18 pockets found on a 1 Å grid, 10 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1160 | 0.80 | 0.82 | 136 | FAD |
| 2 | 831 | 0.78 | 0.81 | 87 | empty |
| 3 | 595 | 0.76 | 0.83 | 74 | FAD |
| 4 | 81 | 0.75 | 0.98 | 22 | empty |
| 5 | 87 | 0.74 | 0.96 | 21 | empty |
Interfaces
3 interfaces between chains.
- B–C · 1294 Ų buried · 15 hydrogen bonds · protein-protein
- A–D · 1292 Ų buried · 15 hydrogen bonds · protein-protein
- A–C · 405 Ų buried · 3 hydrogen bonds · protein-protein
Compared structures
- 6BZA · Crystal structure of halogenase PltM in complex with phloroglucinol and FAD · 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 Q4KCZ3
- Elsewhere: RCSB PDB 6BZA · PDBe 6BZA · UniProt Q4KCZ3
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