Research workbench
Refined 2.5 ångströms X-ray crystal structure of the complex formed by porcine kallikrein a and the bovine pancreatic trypsin inhibitor. crystallization, patterson search, structure determination, refinement, structure and comparison with its components and with the bovine trypsin- pancreatic trypsin inhibitor complex
Analyse Refined 2.5 ångströms X-ray crystal structure of the complex formed by porcine… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 2KAI
- Type
- protein
- Length
- 288 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Kallikrein a; Bovine pancreatic trypsin inhibitor
- EC
- 3.4.21.8
- UniProt
- P00752, P00974
- Pockets
- 2 · best druggability 0.48
Structure
x-ray diffraction · 3 distinct chains · 11% helix, 32% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Kallikrein a (EC 3.4.21.8) | protein | 80 | 4% helix, 46% strand | P00752 |
| B | Kallikrein a (EC 3.4.21.8) | protein | 152 | 12% helix, 28% strand | P00752 |
| I | Bovine pancreatic trypsin inhibitor | protein | 56 | 20% helix, 21% strand | P00974 |
Pockets
2 pockets found on a 1 Å grid, 0 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 118 | 0.48 | 0.80 | 24 | empty |
| 2 | 134 | 0.42 | 0.76 | 26 | empty |
Interfaces
3 interfaces between chains.
- A–B · 2902 Ų buried · 50 hydrogen bonds · protein-protein
- B–I · 558 Ų buried · 14 hydrogen bonds · protein-protein
- A–I · 262 Ų buried · 4 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 8 disulfide (disulfide).
Compared structures
- 2KAI · Refined 2.5 ångströms X-ray crystal structure of the complex formed by porcine kallikrein… · the same entry in another collection · chain A against A, TM-score 1.00
- P00974 · AlphaFold monomer V2.0 prediction for pancreatic trypsin inhibitor (P00974) · a predicted model of the same protein · chain I against A, TM-score 0.97
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 P00752
- Every structure of UniProt P00974
- Elsewhere: RCSB PDB 2KAI · PDBe 2KAI · UniProt P00752 · UniProt P00974
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