MolNFT v1 · #188496 · protein
Sculpting a uniquely reactive cysteine residue for site-specific antibody conjugation
7TUS · Antibody heavy chain: “Sculpting a uniquely reactive cysteine residue for site-specific antibody conjugation”. X-ray diffraction, 2 ligands (MG, SO4), 20 pockets (best druggability 0.69). MolNFT v1 #188496 on GenesisL1: 3D…
- PDB
- 7TUS
- Type
- protein
- Length
- 1,722 residues
- Chains
- 8
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Antibody heavy chain; Antibody light chain
- Ligands
- MG, SO4
- Pockets
- 20 · best druggability 0.69
Structure
x-ray diffraction · 6 distinct chains · 8% helix, 52% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Antibody heavy chain | protein | 214 | 8% helix, 53% strand | — |
| B, D, F | Antibody light chain | protein | 216 | 5% helix, 50% strand | — |
| C | Antibody heavy chain | protein | 215 | 10% helix, 53% strand | — |
| E | Antibody heavy chain | protein | 209 | 9% helix, 52% strand | — |
| G | Antibody heavy chain | protein | 219 | 9% helix, 52% strand | — |
| H | Antibody light chain | protein | 217 | 6% helix, 50% strand | — |
Ligands and binding sites
- MG · Magnesium ion · metal · chains B
- SO4 · Sulfate ion · ion · 6 copies · chains A, C, E, G
- PEG · Di(hydroxyethyl)ether · additive · 6 copies · chains A, B, C, D, E, F, G, H
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 553 | 0.69 | 0.79 | 63 | empty |
| 2 | 787 | 0.68 | 0.75 | 91 | empty |
| 3 | 561 | 0.63 | 0.75 | 45 | empty |
| 4 | 127 | 0.59 | 0.85 | 35 | empty |
| 5 | 556 | 0.59 | 0.73 | 59 | empty |
Interfaces
8 interfaces between chains.
- C–D · 1721 Ų buried · 17 hydrogen bonds · protein-protein
- A–B · 1675 Ų buried · 15 hydrogen bonds · protein-protein
- G–H · 1636 Ų buried · 13 hydrogen bonds · protein-protein
- E–F · 1407 Ų buried · 11 hydrogen bonds · protein-protein
- C–E · 438 Ų buried · 10 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 16 disulfide (disulfide).
Compared structures
- 7TUS · Sculpting a uniquely reactive cysteine residue for site-specific antibody conjugation · 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 7TUS · PDBe 7TUS
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