MolNFT v1 · #146905 · protein
Crystal structure of complex of bbki and bovine trypsin
6DWH · Cationic trypsin: “Crystal structure of complex of bbki and bovine trypsin”. X-ray diffraction, 2 ligands (NA, CL), 20 pockets (best druggability 0.79). MolNFT v1 #146905 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 6DWH
- 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, CL
- Pockets
- 20 · best druggability 0.79
Structure
x-ray diffraction · 2 distinct chains · 6% helix, 40% 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, 45% strand | Q6VEQ7 |
Ligands and binding sites
- NA · Sodium ion · metal · 8 copies · chains C, E, I, J, L, F
- CL · Chloride ion · ion · 2 copies · chains D, J, F, L
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 9 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 508 | 0.79 | 0.86 | 54 | empty |
| 2 | 477 | 0.77 | 0.85 | 50 | empty |
| 3 | 186 | 0.69 | 0.88 | 30 | empty |
| 4 | 177 | 0.67 | 0.87 | 31 | empty |
| 5 | 184 | 0.67 | 0.87 | 31 | empty |
Interfaces
13 interfaces between chains.
- E–K · 994 Ų buried · 23 hydrogen bonds · protein-protein
- D–J · 990 Ų buried · 23 hydrogen bonds · protein-protein
- B–H · 985 Ų buried · 20 hydrogen bonds · protein-protein
- F–L · 977 Ų buried · 22 hydrogen bonds · protein-protein
- A–G · 967 Ų buried · 23 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 36 disulfide (disulfide).
Compared structures
- 6DWH · Crystal structure of complex of BBKI and Bovine Trypsin · the same entry in another collection · chain J against J, 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 6DWH · PDBe 6DWH · UniProt P00760 · UniProt Q6VEQ7
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