MolNFT v1 · #151471 · protein
Structure of the KPFLO2 adhesin domain in complex with glycerol
6HOS · BA75_04148T0: “Structure of the KPFLO2 adhesin domain in complex with glycerol”. X-ray diffraction, 2 ligands (MG, CA), 2 pockets (best druggability 0.81). MolNFT v1 #151471 on GenesisL1: 3D structure, binding sites and pockets in…
- PDB
- 6HOS
- Type
- protein
- Length
- 435 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- BA75_04148T0; Expression tag from chain B, or symmetry related chain
- UniProt
- A0A1B2JGH2
- Ligands
- MG, CA
- Pockets
- 2 · best druggability 0.81
Structure
x-ray diffraction · 3 distinct chains · 6% helix, 46% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | BA75_04148T0 | protein | 213 | 6% helix, 46% strand | A0A1B2JGH2 |
| B | BA75_04148T0 | protein | 211 | 6% helix, 46% strand | A0A1B2JGH2 |
| C | Expression tag from chain B, or symmetry related chain | protein | 11 | 0% helix, 55% strand | — |
Ligands and binding sites
- MG · Magnesium ion · metal · 4 copies · chains A, B
- CA · Calcium ion · metal · 2 copies · chains A, B
- GOL · Glycerol · additive · 9 copies · chains A, B, C
- P33 · 3,6,9,12,15,18-hexaoxaicosane-1,20-diol · additive · 3 copies · chains A, B
- PG4 · Tetraethylene glycol · additive · chains B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 798 | 0.81 | 0.84 | 77 | GOL |
| 2 | 98 | 0.35 | 0.74 | 17 | empty |
Interfaces
3 interfaces between chains.
- B–C · 529 Ų buried · 10 hydrogen bonds · protein-protein
- A–C · 467 Ų buried · 11 hydrogen bonds · protein-protein
- A–B · 347 Ų buried · 5 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 4 disulfide (disulfide).
Compared structures
- 6HOS · Structure of the KpFlo2 adhesin domain in complex with glycerol · 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
- Every structure of UniProt A0A1B2JGH2
- Elsewhere: RCSB PDB 6HOS · PDBe 6HOS · UniProt A0A1B2JGH2
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