MolNFT v1 · #163659 · protein
Designed armadillo repeat protein LOCK1 bound to (KR)4KLSF target
6S9L · KR4KLSF LOCK1: “Designed armadillo repeat protein LOCK1 bound to (KR)4KLSF target”. X-ray diffraction, 4 pockets (best druggability 0.68). MolNFT v1 #163659 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 6S9L
- Type
- protein
- Length
- 592 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- KR4KLSF LOCK1; Lys-arg-lys-arg-lys-arg-lys-arg-lys-leu-ser-phe
- Pockets
- 4 · best druggability 0.68
Structure
x-ray diffraction · 3 distinct chains · 73% helix, 0% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | KR4KLSF LOCK1 | protein | 285 | 74% helix, 0% strand | — |
| B | KR4KLSF LOCK1 | protein | 283 | 75% helix, 0% strand | — |
| C, D | Lys-arg-lys-arg-lys-arg-lys-arg-lys-leu-ser-phe | protein | 12 | 0% helix, 0% strand | — |
Ligands and binding sites
- MPD · (4S)-2-methyl-2,4-pentanediol · additive · 7 copies · chains A, B, D
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 | 504 | 0.68 | 0.79 | 63 | empty |
| 2 | 107 | 0.36 | 0.74 | 16 | empty |
| 3 | 77 | 0.30 | 0.73 | 19 | empty |
| 4 | 53 | 0.30 | 0.76 | 15 | MPD |
Interfaces
4 interfaces between chains.
- A–C · 1187 Ų buried · 29 hydrogen bonds · protein-protein
- B–D · 1065 Ų buried · 29 hydrogen bonds · protein-protein
- A–B · 492 Ų buried · 8 hydrogen bonds · protein-protein
- B–C · 162 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 6S9L · Designed Armadillo Repeat protein Lock1 bound to (KR)4KLSF target · the same entry in another collection · chain A against A, 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
- Elsewhere: RCSB PDB 6S9L · PDBe 6S9L
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