MolNFT v1 · #179815 · protein
Structure of pqs response protein pqse in complex N-(3-(1H-pyrazol-5- YL)PHENYL)-1H-indazole-7-carboxamide
7KGW · 2-aminobenzoylacetyl-CoA thioesterase: “Structure of pqs response protein pqse in complex N-(3-(1H-pyrazol-5- YL)PHENYL)-1H-indazole-7-carboxamide”. X-ray diffraction, 2 ligands (WDY, FE), 1 pocket (best druggability 0.62). MolNFT…
- PDB
- 7KGW
- Type
- protein
- Length
- 299 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 2-aminobenzoylacetyl-CoA thioesterase
- EC
- 3.1.2.32
- UniProt
- P20581
- Ligands
- WDY, FE
- Pockets
- 1 · best druggability 0.62
Structure
x-ray diffraction · 1 distinct chain · 38% helix, 23% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | 2-aminobenzoylacetyl-CoA thioesterase (EC 3.1.2.32) | protein | 299 | 38% helix, 23% strand | P20581 |
Ligands and binding sites
- WDY · N-[3-(1H-pyrazol-3-yl)phenyl]-1H-indazole-7-carboxamide · ligand · chains A
- FE · Fe (III) ion · metal · 2 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
1 pocket found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 252 | 0.62 | 0.81 | 33 | WDY |
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 P20581
- Elsewhere: RCSB PDB 7KGW · PDBe 7KGW · UniProt P20581
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