MolNFT v1 · #161529 · protein
Crystal structure of human kallikrein 6 in complex with GSK3239861A
6QH9 · Kallikrein-6: “Crystal structure of human kallikrein 6 in complex with GSK3239861A”. X-ray diffraction, 3 ligands (J2N, J3B, UNX), 4 pockets (best druggability 0.69). MolNFT v1 #161529 on GenesisL1: 3D structure, binding sites and…
- PDB
- 6QH9
- Type
- protein
- Length
- 443 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Kallikrein-6
- EC
- 3.4.21.-
- UniProt
- Q92876
- Ligands
- J2N, J3B, UNX
- Pockets
- 4 · best druggability 0.69
Structure
x-ray diffraction · 2 distinct chains · 10% helix, 38% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Kallikrein-6 (EC 3.4.21.-) | protein | 222 | 10% helix, 37% strand | Q92876 |
| B | Kallikrein-6 (EC 3.4.21.-) | protein | 221 | 10% helix, 38% strand | Q92876 |
Ligands and binding sites
- J2N · (3~{S})-~{N}-(4-carbamimidoylphenyl)-2-oxidanylidene-piperidine-3-carboxamide · ligand · 2 copies · chains A, B
- J3B · (3~{R})-~{N}-(4-carbamimidoylphenyl)-2-oxidanylidene-piperidine-3-carboxamide · ligand · 2 copies · chains A, B
- UNX · Unknown atom or ion · ion · chains A, B
- GOL · Glycerol · additive · chains B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 479 | 0.69 | 0.79 | 51 | J2N, J3B |
| 2 | 95 | 0.48 | 0.81 | 26 | empty |
| 3 | 84 | 0.36 | 0.76 | 21 | J2N, J3B |
| 4 | 58 | 0.31 | 0.76 | 16 | empty |
Interfaces
1 interface between chains.
- A–B · 448 Ų buried · 6 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 12 disulfide (disulfide).
Compared structures
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 6QH9 · PDBe 6QH9 · UniProt Q92876
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