MolNFT v1 · #84826 · protein
CA2+-bound S100A4 C3S, C81S, C86S and F45W mutant complexed with myosin iia
3ZWH · Protein S100-A4: “CA2+-bound S100A4 C3S, C81S, C86S and F45W mutant complexed with myosin iia”. X-ray diffraction, 2 ligands (CA, AZI), 2 pockets (best druggability 0.63). MolNFT v1 #84826 on GenesisL1: 3D structure, binding sites…
- PDB
- 3ZWH
- Type
- protein
- Length
- 235 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Protein S100-A4; Myosin-9
- UniProt
- P26447, P35579
- Ligands
- CA, AZI
- Pockets
- 2 · best druggability 0.63
Structure
x-ray diffraction · 3 distinct chains · 62% helix, 3% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Protein S100-A4 | protein | 93 | 68% helix, 2% strand | P26447 |
| B | Protein S100-A4 | protein | 99 | 63% helix, 3% strand | P26447 |
| Q | Myosin-9 | protein | 43 | 49% helix, 2% strand | P35579 |
Ligands and binding sites
- CA · Calcium ion · metal · 4 copies · chains A, B
- AZI · Azide ion · ion · 2 copies · chains A, B, Q
- ACT · Acetate ion · additive · 2 copies · chains A, Q
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 143 | 0.63 | 0.86 | 20 | ACT |
| 2 | 130 | 0.42 | 0.75 | 20 | empty |
Interfaces
3 interfaces between chains.
- A–B · 1518 Ų buried · 14 hydrogen bonds · protein-protein
- A–Q · 1112 Ų buried · 18 hydrogen bonds · protein-protein
- B–Q · 1083 Ų buried · 8 hydrogen bonds · protein-protein
Compared structures
- 3ZWH · Ca2+-bound S100A4 C3S, C81S, C86S and F45W mutant complexed with myosin IIA · the same entry in another collection · chain A against A, TM-score 1.00
- P26447 · AlphaFold monomer V2.0 prediction for protein S100-A4 (P26447) · a predicted model of the same protein · chain A against A, TM-score 0.91
- P35579 · AlphaFold monomer V2.0 prediction for myosin-9 (P35579) · a predicted model of the same protein · chain Q against A, TM-score 0.51
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 P26447
- Every structure of UniProt P35579
- Elsewhere: RCSB PDB 3ZWH · PDBe 3ZWH · UniProt P26447 · UniProt P35579
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