MolNFT v1 · #187884 · protein
Crystal structure of S25-39 Fab unliganded 3
7T0I · S25-39 Fab heavy chain: “Crystal structure of S25-39 Fab unliganded 3”. X-ray diffraction, 20 pockets (best druggability 0.76). MolNFT v1 #187884 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 7T0I
- Type
- protein
- Length
- 1,728 residues
- Chains
- 8
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- S25-39 Fab heavy chain; S25-39 Fab light chain
- Pockets
- 20 · best druggability 0.76
Structure
x-ray diffraction · 5 distinct chains · 7% helix, 51% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| H | S25-39 Fab heavy chain | protein | 213 | 6% helix, 50% strand | — |
| L, A, C, E | S25-39 Fab light chain | protein | 219 | 8% helix, 53% strand | — |
| B | S25-39 Fab heavy chain | protein | 214 | 7% helix, 51% strand | — |
| D | S25-39 Fab heavy chain | protein | 215 | 8% helix, 49% strand | — |
| F | S25-39 Fab heavy chain | protein | 210 | 9% helix, 51% strand | — |
Pockets
20 pockets found on a 1 Å grid, 15 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 896 | 0.76 | 0.80 | 85 | empty |
| 2 | 580 | 0.71 | 0.79 | 62 | empty |
| 3 | 306 | 0.66 | 0.81 | 36 | empty |
| 4 | 582 | 0.65 | 0.76 | 66 | empty |
| 5 | 57 | 0.64 | 0.94 | 18 | empty |
Interfaces
13 interfaces between chains.
- D–C · 1768 Ų buried · 21 hydrogen bonds · protein-protein
- B–A · 1683 Ų buried · 14 hydrogen bonds · protein-protein
- H–L · 1612 Ų buried · 13 hydrogen bonds · protein-protein
- F–E · 1605 Ų buried · 14 hydrogen bonds · protein-protein
- H–B · 545 Ų buried · 13 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 16 disulfide (disulfide).
Compared structures
- 7T0I · Crystal structure of S25-39 Fab Unliganded 3 · 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 7T0I · PDBe 7T0I
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