Research workbench
Structure of a M. tuberculosis synthase, mbti, in complex with an isochorismate analogue inhibitor
Analyse Structure of a M. tuberculosis synthase, mbti, in complex with an isochorismate… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3ST6
- Type
- protein
- Length
- 1,706 residues
- Chains
- 4
- 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
- RVE
- Pockets
- 20 · best druggability 0.77
Structure
x-ray diffraction · 4 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 | 436 | 32% helix, 35% strand | Q7D785 |
| B | Isochorismate SYNTHASE/ISOCHORISMATE-pyruvate lyase mbti (EC 4.1.3.-, 5.4.4.2) | protein | 435 | 33% helix, 35% strand | Q7D785 |
| C | Isochorismate SYNTHASE/ISOCHORISMATE-pyruvate lyase mbti (EC 4.1.3.-, 5.4.4.2) | protein | 424 | 32% helix, 35% strand | Q7D785 |
| D | Isochorismate SYNTHASE/ISOCHORISMATE-pyruvate lyase mbti (EC 4.1.3.-, 5.4.4.2) | protein | 411 | 32% helix, 33% strand | Q7D785 |
Ligands and binding sites
- RVE · 3-[(1-carboxyethenyl)oxy]-2-hydroxybenzoic acid · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 9 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 968 | 0.77 | 0.79 | 99 | empty |
| 2 | 287 | 0.74 | 0.87 | 38 | RVE |
| 3 | 230 | 0.73 | 0.88 | 37 | RVE |
| 4 | 429 | 0.67 | 0.79 | 52 | empty |
| 5 | 148 | 0.67 | 0.88 | 31 | empty |
Interfaces
4 interfaces between chains.
- B–D · 679 Ų buried · 21 hydrogen bonds · protein-protein
- A–B · 576 Ų buried · 4 hydrogen bonds · protein-protein
- B–C · 401 Ų buried · 5 hydrogen bonds · protein-protein
- A–C · 292 Ų buried · 10 hydrogen bonds · protein-protein
Compared structures
- 3ST6 · Structure of a M. tuberculosis Synthase, MbtI, in Complex with an Isochorismate Analogue… · the same entry in another collection · chain B against B, 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 3ST6 · PDBe 3ST6 · UniProt Q7D785
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