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High resolution crystal structure of reductase (R) domain of nonribosomal peptide synthetase from mycobacterium tuberculosis
Analyse High resolution crystal structure of reductase (R) domain of nonribosomal… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4U5Q
- Type
- protein
- Length
- 855 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Peptide synthetase
- UniProt
- Q10896
- Pockets
- 6 · best druggability 0.80
Structure
x-ray diffraction · 2 distinct chains · 44% helix, 14% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Peptide synthetase | protein | 429 | 44% helix, 14% strand | Q10896 |
| B | Peptide synthetase | protein | 426 | 43% helix, 14% strand | Q10896 |
Ligands and binding sites
- XPE · 3,6,9,12,15,18,21,24,27-nonaoxanonacosane-1,29-diol · additive · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1038 | 0.80 | 0.81 | 86 | empty |
| 2 | 1195 | 0.78 | 0.79 | 96 | empty |
| 3 | 455 | 0.65 | 0.78 | 44 | empty |
| 4 | 469 | 0.62 | 0.76 | 46 | XPE |
| 5 | 135 | 0.40 | 0.74 | 17 | empty |
Interfaces
1 interface between chains.
- A–B · 329 Ų buried · 5 hydrogen bonds · protein-protein
Compared structures
- 4U5Q · High resolution crystal structure of reductase (R) domain of nonribosomal peptide… · 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 Q10896
- Elsewhere: RCSB PDB 4U5Q · PDBe 4U5Q · UniProt Q10896
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