Research workbench
Crystal structure of the R64F mutant of bauhinia bauhinioides kallikrein inhibitor complexed with bovine trypsin
Analyse Crystal structure of the R64F 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
- 7JR1
- Type
- protein
- Length
- 2,316 residues
- Chains
- 12
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Cationic trypsin; Kunitz-type inihibitor
- EC
- 3.4.21.4
- UniProt
- P00760, Q6VEQ7
- Ligands
- NA, SO4
- Pockets
- 20 · best druggability 0.79
Structure
x-ray diffraction · 2 distinct chains · 6% helix, 41% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D, E, F | Cationic trypsin (EC 3.4.21.4) | protein | 223 | 11% helix, 37% strand | P00760 |
| G, H, I, J, K, L | Kunitz-type inihibitor | protein | 163 | 0% helix, 47% strand | Q6VEQ7 |
Ligands and binding sites
- NA · Sodium ion · metal · 4 copies · chains C, E, I, L
- SO4 · Sulfate ion · ion · 16 copies · chains A, D, G, B, H, C, J, E, K, F, L, I
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 10 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 466 | 0.79 | 0.87 | 51 | empty |
| 2 | 517 | 0.76 | 0.84 | 60 | empty |
| 3 | 215 | 0.70 | 0.87 | 32 | empty |
| 4 | 163 | 0.68 | 0.88 | 31 | empty |
| 5 | 176 | 0.66 | 0.86 | 31 | empty |
Interfaces
12 interfaces between chains.
- E–K · 1004 Ų buried · 16 hydrogen bonds · protein-protein
- F–L · 1002 Ų buried · 17 hydrogen bonds · protein-protein
- B–H · 971 Ų buried · 15 hydrogen bonds · protein-protein
- A–G · 970 Ų buried · 18 hydrogen bonds · protein-protein
- C–I · 968 Ų buried · 17 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 36 disulfide (disulfide).
Compared structures
- 7JR1 · Crystal structure of the R64F mutant of Bauhinia Bauhinioides Kallikrein Inhibitor… · the same entry in another collection · chain K against K, 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 P00760
- Every structure of UniProt Q6VEQ7
- Elsewhere: RCSB PDB 7JR1 · PDBe 7JR1 · UniProt P00760 · UniProt Q6VEQ7
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.