MolNFT v1 · #98007 · protein
M. tuberculosis DPRE1 in complex with inhibitor TCA1
4KW5 · Oxidoreductase: “M. tuberculosis DPRE1 in complex with inhibitor TCA1”. X-ray diffraction, 2 ligands (FAD, 1W6), 4 pockets (best druggability 0.81). MolNFT v1 #98007 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 4KW5
- Type
- protein
- Length
- 841 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Oxidoreductase
- EC
- 1.1.98.3
- UniProt
- I6X8C4
- Ligands
- FAD, 1W6
- Pockets
- 4 · best druggability 0.81
Structure
x-ray diffraction · 2 distinct chains · 30% helix, 26% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Oxidoreductase (EC 1.1.98.3) | protein | 426 | 30% helix, 26% strand | I6X8C4 |
| B | Oxidoreductase (EC 1.1.98.3) | protein | 415 | 30% helix, 26% strand | I6X8C4 |
Ligands and binding sites
- FAD · Flavin-adenine dinucleotide · ligand · 2 copies · chains A, B
- 1W6 · Ethyl ({2-[(1,3-benzothiazol-2-ylcarbonyl) amino]thiophen-3-yl}carbonyl)carbamate · ligand · 2 copies · chains A, B
- GOL · Glycerol · additive · 3 copies · chains A, B
- IMD · Imidazole · additive · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 602 | 0.81 | 0.86 | 80 | FAD, 1W6 |
| 2 | 634 | 0.79 | 0.84 | 67 | FAD, 1W6 |
| 3 | 447 | 0.57 | 0.74 | 43 | empty |
| 4 | 147 | 0.40 | 0.74 | 20 | empty |
Interfaces
1 interface between chains.
- A–B · 439 Ų buried · 9 hydrogen bonds · protein-protein
Compared structures
- 4KW5 · M. tuberculosis DprE1 in complex with inhibitor TCA1 · 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 I6X8C4
- Elsewhere: RCSB PDB 4KW5 · PDBe 4KW5 · UniProt I6X8C4
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