MolNFT v1 · #76931 · protein
Staphylococcus aureus isda neat domain in complex with heme, reduced crystal
3QZO · Iron-regulated surface determinant protein a: “Staphylococcus aureus isda neat domain in complex with heme, reduced crystal”. X-ray diffraction, 1 ligand (HEM), 4 pockets (best druggability 0.74). MolNFT v1 #76931 on GenesisL1: 3D…
- PDB
- 3QZO
- Type
- protein
- Length
- 489 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Iron-regulated surface determinant protein a
- UniProt
- Q7A655
- Ligands
- HEM
- Pockets
- 4 · best druggability 0.74
Structure
x-ray diffraction · 3 distinct chains · 9% helix, 59% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Iron-regulated surface determinant protein a | protein | 121 | 9% helix, 60% strand | Q7A655 |
| C | Iron-regulated surface determinant protein a | protein | 123 | 9% helix, 59% strand | Q7A655 |
| D | Iron-regulated surface determinant protein a | protein | 124 | 9% helix, 58% strand | Q7A655 |
Ligands and binding sites
- HEM · Protoporphyrin IX containing Fe · ligand · 4 copies · chains A, B, C, D
- GOL · Glycerol · additive · 2 copies · chains C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 748 | 0.74 | 0.79 | 56 | HEM |
| 2 | 646 | 0.73 | 0.79 | 60 | HEM |
| 3 | 179 | 0.62 | 0.83 | 27 | HEM |
| 4 | 342 | 0.61 | 0.78 | 40 | empty |
Interfaces
5 interfaces between chains.
- C–D · 448 Ų buried · 5 hydrogen bonds · protein-protein
- A–D · 341 Ų buried · 0 hydrogen bonds · protein-protein
- B–C · 290 Ų buried · 4 hydrogen bonds · protein-protein
- A–C · 232 Ų buried · 5 hydrogen bonds · protein-protein
- A–B · 226 Ų buried · 5 hydrogen bonds · protein-protein
Compared structures
- 3QZO · Staphylococcus aureus IsdA NEAT domain in complex with heme, reduced crystal · the same entry in another collection · chain A against A, TM-score 1.00
- Q7A655 · AlphaFold monomer V2.0 prediction for iron-regulated surface determinant protein a… · a predicted model of the same protein · chain A against A, TM-score 0.99
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 Q7A655
- Elsewhere: RCSB PDB 3QZO · PDBe 3QZO · UniProt Q7A655
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