MolNFT v1 · #138365 · protein
Crystal structure of mala' C112S/C128S, malbrancheamide B complex
5WGY · Flavin-dependent halogenase: “Crystal structure of mala' C112S/C128S, malbrancheamide B complex”. X-ray diffraction, 6 ligands (MB5, FAD, CD), 7 pockets (best druggability 0.79). MolNFT v1 #138365 on GenesisL1: 3D structure, binding…
- PDB
- 5WGY
- 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
- MB5, FAD, CD, ZN, SO4, CL
- Pockets
- 7 · best druggability 0.79
Structure
x-ray diffraction · 1 distinct chain · 37% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Flavin-dependent halogenase | protein | 664 | 37% helix, 18% strand | L0E155 |
Ligands and binding sites
- MB5 · (5as,12as,13as)-9-chloro-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 · 3 copies · chains A
- ZN · Zinc ion · metal · chains A
- SO4 · Sulfate ion · ion · 7 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
7 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 466 | 0.79 | 0.86 | 44 | MB5 |
| 2 | 426 | 0.79 | 0.87 | 56 | FAD |
| 3 | 58 | 0.50 | 0.86 | 24 | empty |
| 4 | 158 | 0.49 | 0.78 | 33 | empty |
| 5 | 80 | 0.40 | 0.78 | 22 | empty |
Compared structures
- 5WGY · Crystal Structure of MalA' C112S/C128S, malbrancheamide B 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 5WGY · PDBe 5WGY · UniProt L0E155
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