MolNFT v1 · #138358 · protein
Crystal structure of wild-type mala', premalbrancheamide complex
5WGR · Flavin-dependent halogenase: “Crystal structure of wild-type mala', premalbrancheamide complex”. X-ray diffraction, 6 ligands (PM7, FAD, CD), 6 pockets (best druggability 0.80). MolNFT v1 #138358 on GenesisL1: 3D structure, binding…
- PDB
- 5WGR
- Type
- protein
- Length
- 664 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Flavin-dependent halogenase
- UniProt
- L0E155
- Ligands
- PM7, FAD, CD, ZN, SO4, CL
- Pockets
- 6 · best druggability 0.80
Structure
x-ray diffraction · 1 distinct chain · 38% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Flavin-dependent halogenase | protein | 664 | 38% helix, 18% strand | L0E155 |
Ligands and binding sites
- PM7 · (5as,12as,13as)-12,12-dimethyl-2,3,11,12,12A,13-hexahydro-1H,5H,6H-5A,13A-(epiminomethano) indolizino[7,6-b]carbazol-14-one · ligand · 2 copies · chains A
- FAD · Flavin-adenine dinucleotide · ligand · chains A
- CD · Cadmium ion · metal · 4 copies · chains A
- ZN · Zinc ion · metal · chains A
- SO4 · Sulfate ion · ion · 3 copies · chains A
- CL · Chloride ion · ion · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 418 | 0.80 | 0.88 | 59 | FAD, CL |
| 2 | 432 | 0.78 | 0.86 | 45 | PM7 |
| 3 | 137 | 0.50 | 0.79 | 32 | empty |
| 4 | 52 | 0.47 | 0.85 | 21 | empty |
| 5 | 74 | 0.41 | 0.79 | 17 | empty |
Compared structures
- 5WGR · Crystal Structure of Wild-type MalA', premalbrancheamide complex · the same entry in another collection · chain A against A, TM-score 1.00
- L0E155 · AlphaFold monomer V2.0 prediction for flavin-dependent halogenase mala (L0E155) · 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 L0E155
- Elsewhere: RCSB PDB 5WGR · PDBe 5WGR · UniProt L0E155
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