MolNFT v1 · #96267 · protein
1.6A resolution apo structure of the hemophore hasa from yersinia pestis (hexagonal form)
4JES: “1.6A resolution apo structure of the hemophore hasa from yersinia pestis (hexagonal form)”. X-ray diffraction, 2 ligands (TAM, NA), 3 pockets (best druggability 0.50). MolNFT v1 #96267 on GenesisL1: 3D structure, binding sites and…
- PDB
- 4JES
- Type
- protein
- Length
- 356 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Hemophore hasa
- UniProt
- Q7CL15
- Ligands
- TAM, NA
- Pockets
- 3 · best druggability 0.50
Structure
x-ray diffraction · 2 distinct chains · 27% helix, 36% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Hemophore hasa | protein | 177 | 27% helix, 34% strand | Q7CL15 |
| B | Hemophore hasa | protein | 179 | 28% helix, 37% strand | Q7CL15 |
Ligands and binding sites
- TAM · Tris(hydroxyethyl)aminomethane · ligand · chains B
- NA · Sodium ion · metal · chains B
- P6G · Hexaethylene glycol · additive · 3 copies · chains A, B
- MLI · Malonate ion · additive · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 127 | 0.50 | 0.80 | 19 | P6G |
| 2 | 134 | 0.48 | 0.78 | 19 | P6G |
| 3 | 178 | 0.44 | 0.74 | 38 | NA, P6G |
Interfaces
1 interface between chains.
- A–B · 583 Ų buried · 12 hydrogen bonds · protein-protein
Compared structures
- 4JES · 1.6A resolution Apo structure of the hemophore HasA from Yersinia pestis (Hexagonal Form) · 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 Q7CL15
- Elsewhere: RCSB PDB 4JES · PDBe 4JES · UniProt Q7CL15
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