MolNFT v1 · #177694 · protein
Crystal structure of truncated (delta 1-19) chitoporin vhchip from vibrio harveyi in complex with chitohexaose
7EQR: “Crystal structure of truncated (delta 1-19) chitoporin vhchip from vibrio harveyi in complex with chitohexaose”. X-ray diffraction, 2 ligands (NAG, NA), 20 pockets (best druggability 0.72). MolNFT v1 #177694 on GenesisL1: 3D…
- PDB
- 7EQR
- Type
- protein
- Length
- 1,986 residues
- Chains
- 6
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Chitoporin
- UniProt
- L0RVU0
- Ligands
- NAG, NA
- Pockets
- 20 · best druggability 0.72
Structure
x-ray diffraction · 1 distinct chain · 6% helix, 61% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D, E, F | Chitoporin | protein | 331 | 6% helix, 61% strand | L0RVU0 |
Ligands and binding sites
- NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 29 copies · chains A, B, C, D, E, F
- NA · Sodium ion · metal · 18 copies · chains A, C, B, D, F, E
- C8E · (hydroxyethyloxy)tri(ethyloxy)octane · additive · 22 copies · chains A, B, C, D, E, F
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1054 | 0.72 | 0.76 | 114 | NAG |
| 2 | 973 | 0.72 | 0.76 | 95 | NAG, NA |
| 3 | 933 | 0.71 | 0.76 | 94 | NAG |
| 4 | 706 | 0.69 | 0.77 | 74 | NAG |
| 5 | 760 | 0.69 | 0.76 | 69 | NAG |
Interfaces
6 interfaces between chains.
- D–E · 1358 Ų buried · 19 hydrogen bonds · protein-protein
- A–B · 1357 Ų buried · 20 hydrogen bonds · protein-protein
- A–C · 1357 Ų buried · 21 hydrogen bonds · protein-protein
- B–C · 1349 Ų buried · 20 hydrogen bonds · protein-protein
- E–F · 1342 Ų buried · 18 hydrogen bonds · protein-protein
Compared structures
- 7EQR · Crystal structure of Truncated (Delta 1-19) Chitoporin VhChiP from Vibrio harveyi in… · 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 L0RVU0
- Elsewhere: RCSB PDB 7EQR · PDBe 7EQR · UniProt L0RVU0
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