MolNFT v1 · #137537 · protein
Crystal structure of the inha from mycobacterium tuberculosis in complex with AN12855, ebsi 4333.
5VRL · Enoyl-[acyl-carrier-protein] reductase [NADH]: “Crystal structure of the inha from mycobacterium tuberculosis in complex with AN12855, ebsi 4333.”. X-ray diffraction, 1 ligand (9JA), 2 pockets (best druggability 0.77). MolNFT v1…
- PDB
- 5VRL
- Type
- protein
- Length
- 264 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Enoyl-[acyl-carrier-protein] reductase [NADH]
- EC
- 1.3.1.9
- UniProt
- P9WGR0
- Ligands
- 9JA
- Pockets
- 2 · best druggability 0.77
Structure
x-ray diffraction · 1 distinct chain · 48% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Enoyl-[acyl-carrier-protein] reductase [NADH] (EC 1.3.1.9) | protein | 264 | 48% helix, 16% strand | P9WGR0 |
Ligands and binding sites
- 9JA · (~{N}~{E})-~{N}-[[2-[[2-ethylsulfonyl-1,1-bis(oxidanyl)-3,4-dihydro-2,3,1$L^{4}-benzodiazaborinin-7-yl]oxy]-5-(trifluoromethyl) phenyl]methylidene]hydroxylamine · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 555 | 0.77 | 0.83 | 55 | 9JA |
| 2 | 76 | 0.34 | 0.76 | 15 | empty |
Compared structures
- 5VRL · Crystal structure of the inha from mycobacterium tuberculosis in complex with AN12855… · the same entry in another collection · chain A against A, TM-score 1.00
- P9WGR0 · AlphaFold monomer V2.0 prediction for enoyl-[acyl-carrier-protein] reductase [NADH]… · a predicted model of the same protein · chain A against A, TM-score 0.97
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 P9WGR0
- Elsewhere: RCSB PDB 5VRL · PDBe 5VRL · UniProt P9WGR0
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