MolNFT v1 · #152999 · protein
Crystal structure of intracellular B30.2 domain of BTN3A1 in complex with hmbpp-08
6J06 · Butyrophilin subfamily 3 member A1: “Crystal structure of intracellular B30.2 domain of BTN3A1 in complex with hmbpp-08”. X-ray diffraction, 3 ligands (99C, CA, SO4), 7 pockets (best druggability 0.67). MolNFT v1 #152999 on…
- PDB
- 6J06
- Type
- protein
- Length
- 561 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Butyrophilin subfamily 3 member A1
- UniProt
- O00481
- Ligands
- 99C, CA, SO4
- Pockets
- 7 · best druggability 0.67
Structure
x-ray diffraction · 1 distinct chain · 6% helix, 38% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C | Butyrophilin subfamily 3 member A1 | protein | 187 | 6% helix, 38% strand | O00481 |
Ligands and binding sites
- 99C · (2E)-3-(hydroxymethyl)-4-(4-methylphenyl)but-2-en-1-yl trihydrogen diphosphate · ligand · 3 copies · chains A, C, B
- CA · Calcium ion · metal · chains A, B
- SO4 · Sulfate ion · ion · 13 copies · chains A, B, C
- FLC · Citrate anion · additive · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 387 | 0.67 | 0.80 | 58 | 99C |
| 2 | 94 | 0.52 | 0.83 | 25 | SO4 |
| 3 | 165 | 0.51 | 0.78 | 25 | empty |
| 4 | 177 | 0.51 | 0.78 | 24 | CA |
| 5 | 59 | 0.35 | 0.78 | 14 | empty |
Interfaces
2 interfaces between chains.
- A–B · 755 Ų buried · 13 hydrogen bonds · protein-protein
- A–C · 511 Ų buried · 7 hydrogen bonds · protein-protein
Compared structures
- 6J06 · Crystal structure of intracellular B30.2 domain of BTN3A1 in complex with HMBPP-08 · the same entry in another collection · chain A against A, TM-score 1.00
- O00481 · AlphaFold monomer V2.0 prediction for butyrophilin subfamily 3 member A1 (O00481) · a predicted model of the same protein · chain A against A, TM-score 0.99
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 O00481
- Elsewhere: RCSB PDB 6J06 · PDBe 6J06 · UniProt O00481
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