MolNFT v1 · #38281 · protein
Structure of the BTUB:TONB complex
2GSK · Vitamin B12 transporter btub: “Structure of the BTUB:TONB complex”. X-ray diffraction, 2 ligands (CNC, CA), 6 pockets (best druggability 0.89). MolNFT v1 #38281 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 2GSK
- Type
- protein
- Length
- 671 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Vitamin B12 transporter btub; Protein tonb
- UniProt
- P06129, P94739
- Ligands
- CNC, CA
- Pockets
- 6 · best druggability 0.89
Structure
x-ray diffraction · 2 distinct chains · 7% helix, 58% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Vitamin B12 transporter btub | protein | 590 | 6% helix, 60% strand | P06129 |
| B | Protein tonb | protein | 81 | 16% helix, 44% strand | P94739 |
Ligands and binding sites
- CNC · Cyanocobalamin · ligand · chains A
- CA · Calcium ion · metal · 2 copies · chains A
- LDA · Lauryl dimethylamine-N-oxide · additive · 4 copies · chains A
- OCT · N-octane · additive · 3 copies · chains A
- HEX · Hexane · additive · 2 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 719 | 0.89 | 0.93 | 106 | empty |
| 2 | 715 | 0.88 | 0.92 | 96 | empty |
| 3 | 455 | 0.82 | 0.89 | 56 | empty |
| 4 | 101 | 0.69 | 0.92 | 22 | empty |
| 5 | 57 | 0.48 | 0.85 | 16 | empty |
Interfaces
1 interface between chains.
- A–B · 1565 Ų buried · 29 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 P06129
- Every structure of UniProt P94739
- Elsewhere: RCSB PDB 2GSK · PDBe 2GSK · UniProt P06129 · UniProt P94739
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