MolNFT v1 · #107281 · protein
High resolution crystal structure of reductase (R) domain of nonribosomal peptide synthetase from mycobacterium tuberculosis
4U5Q: “High resolution crystal structure of reductase (R) domain of nonribosomal peptide synthetase from…”. X-ray diffraction, 6 pockets (best druggability 0.80). MolNFT v1 #107281 on GenesisL1: 3D structure, binding sites and pockets in…
- 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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