MolNFT v1 · #73119 · protein
Crystal structure of S100A3 C30A+C68A double mutant expressed in insect cell
3NSL · Protein S100-A3: “Crystal structure of S100A3 C30A+C68A double mutant expressed in insect cell”. X-ray diffraction, 1 ligand (ACE), 3 pockets (best druggability 0.74). MolNFT v1 #73119 on GenesisL1: 3D structure, binding sites and…
- PDB
- 3NSL
- Type
- protein
- Length
- 556 residues
- Chains
- 6
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Protein S100-A3
- UniProt
- P33764
- Ligands
- ACE
- Pockets
- 3 · best druggability 0.74
Structure
x-ray diffraction · 2 distinct chains · 66% helix, 6% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, F, C, E | Protein S100-A3 | protein | 93 | 63% helix, 6% strand | P33764 |
| B, D | Protein S100-A3 | protein | 92 | 70% helix, 7% strand | P33764 |
Ligands and binding sites
- ACE · Acetyl group · ligand · 3 copies · chains A, F, C
- GOL · Glycerol · additive · 2 copies · chains C, B, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 909 | 0.74 | 0.78 | 79 | empty |
| 2 | 98 | 0.57 | 0.85 | 17 | GOL |
| 3 | 124 | 0.53 | 0.82 | 22 | empty |
Interfaces
9 interfaces between chains.
- C–D · 1794 Ų buried · 15 hydrogen bonds · protein-protein
- A–B · 1779 Ų buried · 16 hydrogen bonds · protein-protein
- F–E · 1766 Ų buried · 18 hydrogen bonds · protein-protein
- A–C · 292 Ų buried · 2 hydrogen bonds · protein-protein
- C–B · 288 Ų buried · 0 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 3 covalent (covalent ligand).
Compared structures
- 3NSL · Crystal Structure of S100A3 C30A+C68A double mutant expressed in insect cell · the same entry in another collection · chain D against D, TM-score 1.00
- P33764 · AlphaFold monomer V2.0 prediction for protein S100-A3 (P33764) · a predicted model of the same protein · chain A against A, TM-score 0.63
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 P33764
- Elsewhere: RCSB PDB 3NSL · PDBe 3NSL · UniProt P33764
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