MolNFT v1 · #171587 · protein
M. tuberculosis salicylate synthase mbti in complex with 5-(3- CYANOPHENYL)FURAN-2-carboxylate
6ZA4: “M. tuberculosis salicylate synthase mbti in complex with 5-(3- CYANOPHENYL)FURAN-2-carboxylate”. X-ray diffraction, 2 ligands (M83, CL), 16 pockets (best druggability 0.74). MolNFT v1 #171587 on GenesisL1: 3D structure, binding…
- PDB
- 6ZA4
- Type
- protein
- Length
- 1,692 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Salicylate synthase
- EC
- 5.4.99.5, 4.2.99.21, 5.4.4.2
- UniProt
- P9WFX1
- Ligands
- M83, CL
- Pockets
- 16 · best druggability 0.74
Structure
x-ray diffraction · 4 distinct chains · 31% helix, 35% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Salicylate synthase (EC 5.4.99.5, 4.2.99.21, 5.4.4.2) | protein | 429 | 33% helix, 34% strand | P9WFX1 |
| B | Salicylate synthase (EC 5.4.99.5, 4.2.99.21, 5.4.4.2) | protein | 423 | 30% helix, 36% strand | P9WFX1 |
| C | Salicylate synthase (EC 5.4.99.5, 4.2.99.21, 5.4.4.2) | protein | 412 | 30% helix, 36% strand | P9WFX1 |
| D | Salicylate synthase (EC 5.4.99.5, 4.2.99.21, 5.4.4.2) | protein | 428 | 32% helix, 35% strand | P9WFX1 |
Ligands and binding sites
- M83 · 5-(3-cyanophenyl)furan-2-carboxylic acid · ligand · 4 copies · chains A, B, C, D
- CL · Chloride ion · ion · chains B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
16 pockets found on a 1 Å grid, 9 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 649 | 0.74 | 0.81 | 69 | empty |
| 2 | 511 | 0.73 | 0.82 | 52 | M83 |
| 3 | 574 | 0.72 | 0.80 | 50 | M83 |
| 4 | 508 | 0.71 | 0.81 | 48 | M83 |
| 5 | 1137 | 0.69 | 0.74 | 98 | empty |
Interfaces
4 interfaces between chains.
- A–D · 809 Ų buried · 17 hydrogen bonds · protein-protein
- A–C · 629 Ų buried · 6 hydrogen bonds · protein-protein
- A–B · 364 Ų buried · 4 hydrogen bonds · protein-protein
- B–C · 189 Ų buried · 1 hydrogen bond · protein-protein
Compared structures
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 P9WFX1
- Elsewhere: RCSB PDB 6ZA4 · PDBe 6ZA4 · UniProt P9WFX1
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