MolNFT v1 · #93948 · protein
Crystal structure of the 5-coordinate ferric heme-binding pas domain of AER2 from P. aeruginosa
4HI4 · Aerotaxis transducer AER2: “Crystal structure of the 5-coordinate ferric heme-binding pas domain of AER2 from P. aeruginosa”. X-ray diffraction, 2 ligands (HEM, CL), 6 pockets (best druggability 0.83). MolNFT v1 #93948 on GenesisL1…
- PDB
- 4HI4
- Type
- protein
- Length
- 476 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Aerotaxis transducer AER2
- UniProt
- Q9I6V6
- Ligands
- HEM, CL
- Pockets
- 6 · best druggability 0.83
Structure
x-ray diffraction · 1 distinct chain · 35% helix, 34% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, D, G | Aerotaxis transducer AER2 | protein | 119 | 35% helix, 34% strand | Q9I6V6 |
Ligands and binding sites
- HEM · Protoporphyrin IX containing Fe · ligand · 4 copies · chains A, B, D, G
- CL · Chloride ion · ion · chains A, G
- GOL · Glycerol · additive · 4 copies · chains B, D, G
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 770 | 0.83 | 0.86 | 80 | GOL |
| 2 | 838 | 0.82 | 0.84 | 88 | HEM |
| 3 | 228 | 0.74 | 0.87 | 29 | HEM |
| 4 | 230 | 0.72 | 0.87 | 28 | HEM |
| 5 | 193 | 0.49 | 0.76 | 24 | empty |
Interfaces
5 interfaces between chains.
- B–D · 672 Ų buried · 17 hydrogen bonds · protein-protein
- A–D · 605 Ų buried · 11 hydrogen bonds · protein-protein
- A–G · 254 Ų buried · 2 hydrogen bonds · protein-protein
- A–B · 168 Ų buried · 2 hydrogen bonds · protein-protein
- B–G · 66 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 4HI4 · Crystal structure of the 5-coordinate ferric heme-binding PAS domain of Aer2 from P.… · 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
- Every structure of UniProt Q9I6V6
- Elsewhere: RCSB PDB 4HI4 · PDBe 4HI4 · UniProt Q9I6V6
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