MolNFT v1 · #88888 · protein
Human kallikrein 6 inhibitors with a para-amidobenzylanmine P1 group carry a high binding efficiency
4D8N · Kallikrein-6: “Human kallikrein 6 inhibitors with a para-amidobenzylanmine P1 group carry a high binding efficiency”. X-ray diffraction, 1 ligand (0HM), 2 pockets (best druggability 0.32). MolNFT v1 #88888 on GenesisL1: 3D…
- PDB
- 4D8N
- Type
- protein
- Length
- 222 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Kallikrein-6
- EC
- 3.4.21.-
- UniProt
- Q92876
- Ligands
- 0HM
- Pockets
- 2 · best druggability 0.32
Structure
x-ray diffraction · 1 distinct chain · 10% helix, 38% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Kallikrein-6 (EC 3.4.21.-) | protein | 222 | 10% helix, 38% strand | Q92876 |
Ligands and binding sites
- 0HM · 2-{[4-(aminomethyl)phenyl]carbamoyl}-1-[(1-benzyl-1H-imidazol-2-yl)methyl]-3-hydroxypyridinium · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
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 | 60 | 0.32 | 0.77 | 15 | 0HM |
| 2 | 53 | 0.30 | 0.76 | 16 | empty |
Modifications
Observed in the structure: 2 disulfide (disulfide).
Compared structures
- 4D8N · Human Kallikrein 6 Inhibitors with a para-Amidobenzylanmine P1 Group Carry a High Binding… · the same entry in another collection · chain A against A, TM-score 1.00
- Q92876 · AlphaFold monomer V2.0 prediction for kallikrein-6 (Q92876) · 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 Q92876
- Elsewhere: RCSB PDB 4D8N · PDBe 4D8N · UniProt Q92876
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