MolNFT v1 · #106556 · protein
Crystal structure of Fab fragment of monoclonal antibody ROAB13
4S2S · ROAB13 Fab heavy chain: “Crystal structure of Fab fragment of monoclonal antibody ROAB13”. X-ray diffraction, 10 pockets (best druggability 0.59). MolNFT v1 #106556 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 4S2S
- Type
- protein
- Length
- 873 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- ROAB13 Fab heavy chain; ROAB13 Fab light chain
- Pockets
- 10 · best druggability 0.59
Structure
x-ray diffraction · 3 distinct chains · 5% helix, 52% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| H | ROAB13 Fab heavy chain | protein | 220 | 5% helix, 51% strand | — |
| L, B | ROAB13 Fab light chain | protein | 217 | 6% helix, 52% strand | — |
| A | ROAB13 Fab heavy chain | protein | 219 | 5% helix, 52% strand | — |
Pockets
10 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 367 | 0.59 | 0.76 | 29 | empty |
| 2 | 280 | 0.51 | 0.75 | 31 | empty |
| 3 | 217 | 0.48 | 0.75 | 36 | empty |
| 4 | 236 | 0.48 | 0.74 | 39 | empty |
| 5 | 104 | 0.38 | 0.75 | 25 | empty |
Interfaces
5 interfaces between chains.
- H–L · 1879 Ų buried · 21 hydrogen bonds · protein-protein
- A–B · 1824 Ų buried · 20 hydrogen bonds · protein-protein
- L–B · 395 Ų buried · 10 hydrogen bonds · protein-protein
- H–B · 106 Ų buried · 4 hydrogen bonds · protein-protein
- L–A · 105 Ų buried · 3 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 8 disulfide (disulfide).
Compared structures
- 4S2S · Crystal Structure of Fab fragment of monoclonal antibody RoAb13 · the same entry in another collection · chain H against H, 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 4S2S · PDBe 4S2S
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