Research workbench
Crystal structure of ALLEYCAT9 with 5-nitro-benzotriazole
Analyse Crystal structure of ALLEYCAT9 with 5-nitro-benzotriazole in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 7VUS
- Type
- protein
- Length
- 257 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Alleycat
- Ligands
- 3NY, CA
- Pockets
- 2 · best druggability 0.79
Structure
x-ray diffraction · 4 distinct chains · 60% helix, 5% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Alleycat | protein | 62 | 58% helix, 6% strand | — |
| B | Alleycat | protein | 68 | 60% helix, 6% strand | — |
| C | Alleycat | protein | 63 | 60% helix, 3% strand | — |
| D | Alleycat | protein | 64 | 61% helix, 3% strand | — |
Ligands and binding sites
- 3NY · 5-nitro-1H-benzotriazole · ligand · 4 copies · chains A, C, B, D
- CA · Calcium ion · metal · 15 copies · chains A, B, D, C
- MPD · (4S)-2-methyl-2,4-pentanediol · additive · 2 copies · chains B, D
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 | 481 | 0.79 | 0.86 | 69 | 3NY, MPD |
| 2 | 318 | 0.74 | 0.85 | 43 | 3NY |
Interfaces
3 interfaces between chains.
- A–B · 457 Ų buried · 11 hydrogen bonds · protein-protein
- B–D · 423 Ų buried · 7 hydrogen bonds · protein-protein
- A–C · 351 Ų buried · 8 hydrogen bonds · protein-protein
Compared structures
- 7VUS · Crystal structure of AlleyCat9 with 5-nitro-benzotriazole · 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 7VUS · PDBe 7VUS
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