MolNFT v1 · #164251 · protein
Kemp eliminase HG3.17 mutant Q50S, E47N, N300D complexed with transition state analog 6-nitrobenzotriazole
6SRY · Kemp eliminase HG3.17 Q50S, E47N,N300D: “Kemp eliminase HG3.17 mutant Q50S, E47N, N300D complexed with transition state analog 6-nitrobenzotriazole”. X-ray diffraction, 2 ligands (6NT, SO4), 3 pockets (best druggability 0.77).…
- PDB
- 6SRY
- Type
- protein
- Length
- 608 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Kemp eliminase HG3.17 Q50S, E47N,N300D
- Ligands
- 6NT, SO4
- Pockets
- 3 · best druggability 0.77
Structure
x-ray diffraction · 2 distinct chains · 43% helix, 20% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Kemp eliminase HG3.17 Q50S, E47N,N300D | protein | 305 | 43% helix, 20% strand | — |
| B | Kemp eliminase HG3.17 Q50S, E47N,N300D | protein | 303 | 43% helix, 20% strand | — |
Ligands and binding sites
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 400 | 0.77 | 0.86 | 46 | empty |
| 2 | 251 | 0.68 | 0.84 | 37 | 6NT |
| 3 | 255 | 0.67 | 0.84 | 39 | 6NT |
Interfaces
1 interface between chains.
- A–B · 833 Ų buried · 16 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 disulfide (disulfide).
Compared structures
- 6SRY · Kemp Eliminase HG3.17 mutant Q50S, 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 6SRY · PDBe 6SRY
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