MolNFT v1 · #144638 · protein
Crystal structure of halogenase pltm in complex with FAD
6BZQ: “Crystal structure of halogenase pltm in complex with FAD”. X-ray diffraction, 3 ligands (FAD, CL, BR), 18 pockets (best druggability 0.79). MolNFT v1 #144638 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 6BZQ
- Type
- protein
- Length
- 2,000 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
- FAD, CL, BR
- Pockets
- 18 · best druggability 0.79
Structure
x-ray diffraction · 2 distinct chains · 45% helix, 20% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Halogenase pltm (EC 3.8.1.1) | protein | 499 | 44% helix, 19% strand | Q4KCZ3 |
| C, D | Halogenase pltm (EC 3.8.1.1) | protein | 501 | 45% helix, 20% strand | Q4KCZ3 |
Ligands and binding sites
- FAD · Flavin-adenine dinucleotide · ligand · 4 copies · chains A, B, C, D
- CL · Chloride ion · ion · 4 copies · chains A, B, C, D
- BR · Bromide ion · ion · 2 copies · chains A, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
18 pockets found on a 1 Å grid, 11 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 122 | 0.79 | 0.97 | 31 | empty |
| 2 | 117 | 0.78 | 0.97 | 31 | empty |
| 3 | 633 | 0.78 | 0.83 | 73 | FAD, CL |
| 4 | 456 | 0.76 | 0.84 | 55 | FAD, CL |
| 5 | 461 | 0.76 | 0.84 | 59 | FAD, CL |
Interfaces
3 interfaces between chains.
- A–D · 1334 Ų buried · 17 hydrogen bonds · protein-protein
- B–C · 1334 Ų buried · 19 hydrogen bonds · protein-protein
- A–C · 547 Ų buried · 12 hydrogen bonds · protein-protein
Compared structures
- 6BZQ · Crystal structure of halogenase PltM in complex with 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 6BZQ · PDBe 6BZQ · UniProt Q4KCZ3
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