MolNFT v1 · #49743 · protein
Crystal structure of human kallikrein 7 in complex with ala- ala-phe-chloromethylketone
2QXG · Kallikrein-7: “Crystal structure of human kallikrein 7 in complex with ala- ala-phe-chloromethylketone”. X-ray diffraction, 1 ligand (K7I), 6 pockets (best druggability 0.66). MolNFT v1 #49743 on GenesisL1: 3D structure, binding…
- PDB
- 2QXG
- Type
- protein
- Length
- 448 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Kallikrein-7
- EC
- 3.4.21.117
- UniProt
- P49862
- Ligands
- K7I
- Pockets
- 6 · best druggability 0.66
Structure
x-ray diffraction · 1 distinct chain · 12% helix, 37% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Kallikrein-7 (EC 3.4.21.117) | protein | 224 | 12% helix, 37% strand | P49862 |
Ligands and binding sites
- K7I · L-alanyl-N-[(1S,2R)-1-benzyl-2-hydroxypropyl]-L-alaninamide · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 498 | 0.66 | 0.78 | 37 | empty |
| 2 | 296 | 0.58 | 0.77 | 50 | empty |
| 3 | 90 | 0.46 | 0.81 | 24 | K7I |
| 4 | 97 | 0.44 | 0.79 | 26 | K7I |
| 5 | 53 | 0.39 | 0.81 | 20 | empty |
Interfaces
1 interface between chains.
- A–B · 523 Ų buried · 5 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 12 disulfide, 4 covalent (disulfide, covalent ligand).
Compared structures
- 2QXG · Crystal Structure of Human Kallikrein 7 in Complex with Ala-Ala-Phe-chloromethylketone · the same entry in another collection · chain A against A, TM-score 1.00
- P49862 · AlphaFold monomer V2.0 prediction for kallikrein-7 (P49862) · a predicted model of the same protein · chain A against A, TM-score 0.99
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 P49862
- Elsewhere: RCSB PDB 2QXG · PDBe 2QXG · UniProt P49862
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