MolNFT v1 · #166227 · protein
Crystal structure of a probable short-chain type DEHYDROGENASE/REDUCTASE (RV1144) from mycobacterium tuberculosis with bound NAD
6UJK · Uncharacterized oxidoreductase RV1144: “Crystal structure of a probable short-chain type DEHYDROGENASE/REDUCTASE (RV1144) from mycobacterium…”. X-ray diffraction, 1 ligand (NAD), 5 pockets (best druggability 0.70). MolNFT v1 #166227…
- PDB
- 6UJK
- Type
- protein
- Length
- 489 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Uncharacterized oxidoreductase RV1144
- EC
- 1.-.-.-
- UniProt
- P9WGQ7
- Ligands
- NAD
- Pockets
- 5 · best druggability 0.70
Structure
x-ray diffraction · 2 distinct chains · 44% helix, 20% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Uncharacterized oxidoreductase RV1144 (EC 1.-.-.-) | protein | 246 | 44% helix, 20% strand | P9WGQ7 |
| B | Uncharacterized oxidoreductase RV1144 (EC 1.-.-.-) | protein | 243 | 44% helix, 20% strand | P9WGQ7 |
Ligands and binding sites
- NAD · Nicotinamide-adenine-dinucleotide · ligand · 2 copies · chains A, B
- EDO · 1,2-ethanediol · additive · 7 copies · chains A, B
- TRS · 2-amino-2-hydroxymethyl-propane-1,3-diol · additive · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 410 | 0.70 | 0.82 | 46 | NAD |
| 2 | 400 | 0.70 | 0.82 | 42 | NAD |
| 3 | 94 | 0.44 | 0.79 | 18 | EDO |
| 4 | 130 | 0.40 | 0.74 | 20 | TRS |
| 5 | 70 | 0.31 | 0.74 | 18 | empty |
Interfaces
1 interface between chains.
- A–B · 1511 Ų buried · 22 hydrogen bonds · protein-protein
Compared structures
- 6UJK · Crystal Structure of a Probable short-chain type dehydrogenase/reductase (Rv1144) from… · the same entry in another collection · chain A against A, TM-score 1.00
- P9WGQ7 · AlphaFold monomer V2.0 prediction for uncharacterized oxidoreductase RV1144 (P9WGQ7) · a predicted model of the same protein · chain B against A, TM-score 0.99
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 P9WGQ7
- Elsewhere: RCSB PDB 6UJK · PDBe 6UJK · UniProt P9WGQ7
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