MolNFT v1 · #172630 · protein
RSGREEN0.7-K206A-H148S partially in the green-off state
7A8I · Green fluorescent protein: “RSGREEN0.7-K206A-H148S partially in the green-off state”. X-ray diffraction, 1 ligand (CRO), 10 pockets (best druggability 0.77). MolNFT v1 #172630 on GenesisL1: 3D structure, binding sites and pockets in…
- PDB
- 7A8I
- Type
- protein
- Length
- 902 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Green fluorescent protein
- UniProt
- A0A059PIQ0
- Ligands
- CRO
- Pockets
- 10 · best druggability 0.77
Structure
x-ray diffraction · 4 distinct chains · 11% helix, 52% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Green fluorescent protein | protein | 224 | 10% helix, 52% strand | A0A059PIQ0 |
| B | Green fluorescent protein | protein | 228 | 10% helix, 51% strand | A0A059PIQ0 |
| C | Green fluorescent protein | protein | 226 | 12% helix, 52% strand | A0A059PIQ0 |
| D | Green fluorescent protein | protein | 224 | 12% helix, 53% strand | A0A059PIQ0 |
Ligands and binding sites
- CRO · {2-[(1R,2R)-1-amino-2-hydroxypropyl]-4-(4-hydroxybenzylidene)-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid · ligand · 4 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
10 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 105 | 0.77 | 0.97 | 29 | CRO |
| 2 | 97 | 0.77 | 0.97 | 26 | CRO |
| 3 | 97 | 0.76 | 0.97 | 27 | CRO |
| 4 | 1144 | 0.76 | 0.78 | 107 | empty |
| 5 | 101 | 0.74 | 0.95 | 26 | CRO |
Interfaces
5 interfaces between chains.
- A–B · 651 Ų buried · 12 hydrogen bonds · protein-protein
- B–C · 562 Ų buried · 3 hydrogen bonds · protein-protein
- A–D · 244 Ų buried · 1 hydrogen bond · protein-protein
- B–D · 216 Ų buried · 2 hydrogen bonds · protein-protein
- C–D · 60 Ų buried · 0 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 8 cofactor (chromophore).
Compared structures
- 7A8I · rsGreen0.7-K206A-H148S partially in the green-off state · 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 A0A059PIQ0
- Elsewhere: RCSB PDB 7A8I · PDBe 7A8I · UniProt A0A059PIQ0
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