Research workbench
Crystal structure of the R64D mutant of bauhinia bauhinioides kallikrein inhibitor complexed with human kallikrein 4
Analyse Crystal structure of the R64D mutant of bauhinia bauhinioides kallikrein… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 7JQO
- Type
- protein
- Length
- 389 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Kallikrein-4; Kunitz-type inihibitor
- EC
- 3.4.21.-
- UniProt
- Q9Y5K2, Q6VEQ7
- Ligands
- CD, CL, SO4
- Pockets
- 3 · best druggability 0.57
Structure
x-ray diffraction · 2 distinct chains · 7% helix, 40% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| E | Kallikrein-4 (EC 3.4.21.-) | protein | 223 | 12% helix, 35% strand | Q9Y5K2 |
| I | Kunitz-type inihibitor | protein | 166 | 2% helix, 45% strand | Q6VEQ7 |
Ligands and binding sites
- CD · Cadmium ion · metal · chains E
- CL · Chloride ion · ion · 2 copies · chains I
- SO4 · Sulfate ion · ion · chains I
- 2PE · Nonaethylene glycol · additive · 3 copies · chains E, I
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 210 | 0.57 | 0.80 | 33 | empty |
| 2 | 87 | 0.47 | 0.81 | 22 | empty |
| 3 | 129 | 0.41 | 0.75 | 22 | empty |
Interfaces
1 interface between chains.
- E–I · 888 Ų buried · 16 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 6 disulfide, 2 modified (disulfide, oxidation).
Compared structures
- 7JQO · Crystal structure of the R64D mutant of Bauhinia Bauhinioides Kallikrein Inhibitor… · the same entry in another collection · chain E against E, TM-score 1.00
- Q9Y5K2 · AlphaFold monomer V2.0 prediction for kallikrein-4 (Q9Y5K2) · a predicted model of the same protein · chain E 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 Q9Y5K2
- Every structure of UniProt Q6VEQ7
- Elsewhere: RCSB PDB 7JQO · PDBe 7JQO · UniProt Q9Y5K2 · UniProt Q6VEQ7
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