MolNFT v1 · #118621 · protein
Blood group antigen binding adhesin baba of helicobacter pylori strain 17875 in complex with blood group a lewis B pentasaccharide
5F7N · Adhesin binding fucosylated histo-blood group antigen: “Blood group antigen binding adhesin baba of helicobacter pylori strain 17875 in complex with blood group a…”. X-ray diffraction, 4 ligands (FUC, NAG, GAL), 15 pockets (best…
- PDB
- 5F7N
- Type
- protein
- Length
- 1,065 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Adhesin binding fucosylated histo-blood group antigen; Nanobody nb-ER19
- UniProt
- O52269
- Ligands
- FUC, NAG, GAL, A2G
- Pockets
- 15 · best druggability 0.51
Structure
x-ray diffraction · 4 distinct chains · 40% helix, 23% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Adhesin binding fucosylated histo-blood group antigen | protein | 417 | 49% helix, 16% strand | O52269 |
| B | Adhesin binding fucosylated histo-blood group antigen | protein | 420 | 49% helix, 16% strand | O52269 |
| C | Nanobody nb-ER19 | protein | 113 | 6% helix, 48% strand | — |
| D | Nanobody nb-ER19 | protein | 115 | 6% helix, 48% strand | — |
Ligands and binding sites
- FUC · alpha-L-fucopyranose · sugar · 4 copies · chains A, B
- NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 2 copies · chains A, B
- GAL · beta-D-galactopyranose · sugar · 2 copies · chains A, B
- A2G · 2-acetamido-2-deoxy-alpha-D-galactopyranose · sugar · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
15 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 223 | 0.51 | 0.76 | 31 | empty |
| 2 | 164 | 0.49 | 0.77 | 26 | empty |
| 3 | 181 | 0.49 | 0.76 | 32 | empty |
| 4 | 103 | 0.43 | 0.78 | 14 | empty |
| 5 | 69 | 0.40 | 0.79 | 20 | empty |
Interfaces
3 interfaces between chains.
- B–D · 973 Ų buried · 16 hydrogen bonds · protein-protein
- A–C · 966 Ų buried · 16 hydrogen bonds · protein-protein
- A–D · 502 Ų buried · 6 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 10 disulfide (disulfide).
Compared structures
- 5F7N · Blood group antigen binding adhesin BabA of Helicobacter pylori strain 17875 in complex… · the same entry in another collection · chain B against B, 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 O52269
- Elsewhere: RCSB PDB 5F7N · PDBe 5F7N · UniProt O52269
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