MolNFT v1 · #110083 · protein
The complex structure of ks-D75C with substrate cpp
4XLY · Uncharacterized protein BLR2150: “The complex structure of ks-D75C with substrate cpp”. X-ray diffraction, 1 ligand (ECP), 4 pockets (best druggability 0.81). MolNFT v1 #110083 on GenesisL1: 3D structure, binding sites and pockets…
- PDB
- 4XLY
- Type
- protein
- Length
- 523 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Uncharacterized protein BLR2150
- UniProt
- Q45222
- Ligands
- ECP
- Pockets
- 4 · best druggability 0.81
Structure
x-ray diffraction · 2 distinct chains · 75% helix, 0% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Uncharacterized protein BLR2150 | protein | 263 | 75% helix, 0% strand | Q45222 |
| B | Uncharacterized protein BLR2150 | protein | 260 | 75% helix, 0% strand | Q45222 |
Ligands and binding sites
- ECP · (2E)-3-methyl-5-[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidenedecahydronaphthalen-1-yl]pent-2-en-1-yl trihydrogen diphosphate · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1092 | 0.81 | 0.82 | 75 | empty |
| 2 | 506 | 0.70 | 0.80 | 44 | ECP |
| 3 | 360 | 0.65 | 0.80 | 35 | ECP |
| 4 | 54 | 0.33 | 0.77 | 14 | empty |
Interfaces
1 interface between chains.
- A–B · 1052 Ų buried · 22 hydrogen bonds · protein-protein
Compared structures
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 Q45222
- Elsewhere: RCSB PDB 4XLY · PDBe 4XLY · UniProt Q45222
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