MolNFT v1 · #164253 · protein
Kemp eliminase HG3.17 mutant Q50A, E47N, N300D complexed with transition state analog 6-nitrobenzotriazole
6SS1 · Kemp eliminase HG3.17 Q50A, E47N,N300D complexed with…: “Kemp eliminase HG3.17 mutant Q50A, E47N, N300D complexed with transition state analog 6-nitrobenzotriazole”. X-ray diffraction, 2 ligands (6NT, SO4), 2 pockets (best…
- PDB
- 6SS1
- Type
- protein
- Length
- 606 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Kemp eliminase HG3.17 Q50A, E47N,N300D complexed with transition state analog…
- Ligands
- 6NT, SO4
- Pockets
- 2 · best druggability 0.82
Structure
x-ray diffraction · 2 distinct chains · 43% helix, 20% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Kemp eliminase HG3.17 Q50A, E47N,N300D complexed with transition state analog 6-nitrobenzotriazole | protein | 304 | 43% helix, 20% strand | — |
| B | Kemp eliminase HG3.17 Q50A, E47N,N300D complexed with transition state analog 6-nitrobenzotriazole | protein | 302 | 43% helix, 20% strand | — |
Ligands and binding sites
- 6NT · 6-nitrobenzotriazole · ligand · 2 copies · chains A, B
- SO4 · Sulfate ion · ion · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 604 | 0.82 | 0.87 | 68 | 6NT |
| 2 | 276 | 0.69 | 0.84 | 46 | 6NT |
Interfaces
1 interface between chains.
- A–B · 835 Ų buried · 16 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 disulfide (disulfide).
Compared structures
- 6SS1 · Kemp Eliminase HG3.17 mutant Q50A, E47N, N300D Complexed with Transition State Analog… · 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
- Elsewhere: RCSB PDB 6SS1 · PDBe 6SS1
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