MolNFT v1 · #20594 · protein
Structure of the complex between ospb-ct and bactericidal Fab-H6831
1RJL · Fab H6831 L-chain: “Structure of the complex between ospb-ct and bactericidal Fab-H6831”. X-ray diffraction, 9 pockets (best druggability 0.52). MolNFT v1 #20594 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 1RJL
- Type
- protein
- Length
- 533 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Fab H6831 L-chain; Fab H6831 H-chain; Outer surface protein B
- UniProt
- P17739
- Pockets
- 9 · best druggability 0.52
Structure
x-ray diffraction · 4 distinct chains · 5% helix, 50% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Fab H6831 L-chain | protein | 212 | 5% helix, 50% strand | — |
| B | Fab H6831 H-chain | protein | 221 | 4% helix, 50% strand | — |
| C | Outer surface protein B | protein | 95 | 7% helix, 51% strand | P17739 |
| D | Outer surface protein B | protein | 5 | 0% helix, 60% strand | — |
Pockets
9 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 285 | 0.52 | 0.75 | 52 | empty |
| 2 | 175 | 0.46 | 0.75 | 25 | empty |
| 3 | 59 | 0.45 | 0.83 | 20 | empty |
| 4 | 134 | 0.42 | 0.76 | 25 | empty |
| 5 | 92 | 0.34 | 0.74 | 22 | empty |
Interfaces
4 interfaces between chains.
- A–B · 1915 Ų buried · 12 hydrogen bonds · protein-protein
- B–C · 460 Ų buried · 9 hydrogen bonds · protein-protein
- C–D · 224 Ų buried · 10 hydrogen bonds · protein-protein
- A–C · 218 Ų buried · 2 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 4 disulfide (disulfide).
Compared structures
- 1RJL · Structure of the complex between OspB-CT and bactericidal Fab-H6831 · the same entry in another collection · chain A against A, TM-score 1.00
- P17739 · AlphaFold monomer V2.0 prediction for outer surface protein B (P17739) · a predicted model of the same protein · chain C against A, TM-score 0.94
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 P17739
- Elsewhere: RCSB PDB 1RJL · PDBe 1RJL · UniProt P17739
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