MolNFT v1 · #87144 · protein
Crystal structure of kemp eliminase HG3.17 E47N,N300D complexed with transition state analog 6-nitrobenzotriazole
4BS0: “Crystal structure of kemp eliminase HG3.17 E47N,N300D complexed with transition state analog…”. X-ray diffraction, 2 ligands (6NT, SO4), 3 pockets (best druggability 0.78). MolNFT v1 #87144 on GenesisL1: 3D structure, binding sites…
- PDB
- 4BS0
- Type
- protein
- Length
- 598 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Kemp eliminase HG3.17
- EC
- 4.-.-.-
- UniProt
- P23360
- Ligands
- 6NT, SO4
- Pockets
- 3 · best druggability 0.78
Structure
x-ray diffraction · 1 distinct chain · 42% helix, 20% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Kemp eliminase HG3.17 (EC 4.-.-.-) | protein | 299 | 42% helix, 20% strand | P23360 |
Ligands and binding sites
- 6NT · 6-nitrobenzotriazole · ligand · 2 copies · chains A, B
- SO4 · Sulfate ion · ion · 4 copies · chains A, B
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 | 392 | 0.78 | 0.88 | 46 | empty |
| 2 | 244 | 0.67 | 0.84 | 40 | 6NT |
| 3 | 242 | 0.65 | 0.83 | 36 | 6NT |
Interfaces
1 interface between chains.
- A–B · 866 Ų buried · 19 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 disulfide (disulfide).
Compared structures
- 4BS0 · Crystal Structure of Kemp Eliminase HG3.17 E47N,N300D Complexed with Transition State… · the same entry in another collection · chain A against A, TM-score 1.00
- P23360 · AlphaFold monomer V2.0 prediction for endo-1,4-beta-xylanase (P23360) · a predicted model of the same protein · 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
- Every structure of UniProt P23360
- Elsewhere: RCSB PDB 4BS0 · PDBe 4BS0 · UniProt P23360
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