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Structure of a M. tuberculosis salicylate synthase, mbti, in complex with an inhibitor with phenyl R-group
Analyse Structure of a M. tuberculosis salicylate synthase, mbti, in complex with an… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3RV6
- Type
- protein
- Length
- 830 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Isochorismate SYNTHASE/ISOCHORISMATE-pyruvate lyase mbti
- EC
- 4.1.3.-, 5.4.4.2
- UniProt
- Q7D785
- Ligands
- RVA, VAE, MG, SO4
- Pockets
- 12 · best druggability 0.74
Structure
x-ray diffraction · 2 distinct chains · 32% helix, 34% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Isochorismate SYNTHASE/ISOCHORISMATE-pyruvate lyase mbti (EC 4.1.3.-, 5.4.4.2) | protein | 417 | 32% helix, 34% strand | Q7D785 |
| B | Isochorismate SYNTHASE/ISOCHORISMATE-pyruvate lyase mbti (EC 4.1.3.-, 5.4.4.2) | protein | 413 | 32% helix, 35% strand | Q7D785 |
Ligands and binding sites
- RVA · 3-{[(Z)-1-carboxy-2-phenylethenyl]oxy}-2-hydroxybenzoic acid · ligand · 4 copies · chains A, B
- VAE · 3-{[(E)-1-carboxy-2-phenylethenyl]oxy}-2-hydroxybenzoic acid · ligand · chains A
- MG · Magnesium ion · metal · 2 copies · chains A, B
- SO4 · Sulfate ion · ion · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
12 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 379 | 0.74 | 0.85 | 52 | VAE, MG |
| 2 | 390 | 0.67 | 0.80 | 43 | RVA, MG |
| 3 | 252 | 0.54 | 0.77 | 35 | RVA |
| 4 | 151 | 0.48 | 0.77 | 24 | empty |
| 5 | 186 | 0.47 | 0.76 | 29 | SO4 |
Interfaces
1 interface between chains.
- A–B · 737 Ų buried · 7 hydrogen bonds · protein-protein
Compared structures
- 3RV6 · Structure of a M. tuberculosis Salicylate Synthase, MbtI, in Complex with an Inhibitor… · 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 Q7D785
- Elsewhere: RCSB PDB 3RV6 · PDBe 3RV6 · UniProt Q7D785
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