MolNFT v1 · #53550 · protein
NMR structure of the iiachitobiose-iibchitobiose phosphoryl transition state complex of the N,N'-diacetylchitoboise brance of the E. COLI phosphotransferase system.
2WY2 · N\,N'-diacetylchitobiose-specific phosphotransferase enzyme…: “NMR structure of the iiachitobiose-iibchitobiose phosphoryl transition state complex of the…”. Solution nmr, 1 ligand (PO3), 5 pockets (best druggability 0.75). MolNFT…
- PDB
- 2WY2
- Type
- protein
- Length
- 412 residues
- Chains
- 4
- Method
- solution nmr
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- N\,N'-diacetylchitobiose-specific phosphotransferase enzyme iia component…
- EC
- 2.7.1.-, 2.7.1.69
- UniProt
- P69791, C3T7F7
- Ligands
- PO3
- Pockets
- 5 · best druggability 0.75
Structure
solution nmr · 2 distinct chains · 68% helix, 10% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C | N\,N'-diacetylchitobiose-specific phosphotransferase enzyme iia component (EC 2.7.1.-) | protein | 103 | 82% helix, 0% strand | P69791 |
| D | N\,N'-diacetylchitobiose-specific phosphotransferase enzyme iib component (EC 2.7.1.69) | protein | 103 | 55% helix, 20% strand | C3T7F7 |
Ligands and binding sites
- PO3 · Phosphite ion · ion · chains A, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 646 | 0.75 | 0.81 | 61 | empty |
| 2 | 460 | 0.70 | 0.80 | 41 | empty |
| 3 | 150 | 0.47 | 0.77 | 26 | empty |
| 4 | 95 | 0.44 | 0.79 | 19 | empty |
| 5 | 80 | 0.32 | 0.74 | 12 | empty |
Interfaces
5 interfaces between chains.
- A–B · 885 Ų buried · 2 hydrogen bonds · protein-protein
- B–C · 870 Ų buried · 3 hydrogen bonds · protein-protein
- A–C · 863 Ų buried · 2 hydrogen bonds · protein-protein
- C–D · 534 Ų buried · 4 hydrogen bonds · protein-protein
- A–D · 508 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 2WY2 · NMR structure of the IIAchitobiose-IIBchitobiose phosphoryl transition state complex of… · the same entry in another collection · chain A against A, TM-score 1.00
- P69791 · AlphaFold monomer V2.0 prediction for pts system N,N'-diacetylchitobiose-specific eiia… · a predicted model of the same protein · chain A against A, TM-score 0.87
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 P69791
- Every structure of UniProt C3T7F7
- Elsewhere: RCSB PDB 2WY2 · PDBe 2WY2 · UniProt P69791 · UniProt C3T7F7
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