MolNFT v1 · #10162 · protein
Structure of trypanosoma brucei brucei triosephosphate isomerase complexed with 3-phosphonopropionate
1IIG: “Structure of trypanosoma brucei brucei triosephosphate isomerase complexed with 3-phosphonopropionate”. X-ray diffraction, 1 ligand (3PP), 4 pockets (best druggability 0.42). MolNFT v1 #10162 on GenesisL1: 3D structure, binding…
- PDB
- 1IIG
- Type
- protein
- Length
- 498 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Triosephosphate isomerase
- EC
- 5.3.1.1
- UniProt
- P04789
- Ligands
- 3PP
- Pockets
- 4 · best druggability 0.42
Structure
x-ray diffraction · 1 distinct chain · 45% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Triosephosphate isomerase (EC 5.3.1.1) | protein | 249 | 45% helix, 17% strand | P04789 |
Ligands and binding sites
- 3PP · 3-phosphonopropanoic acid · ligand · chains 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, 0 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 118 | 0.42 | 0.76 | 32 | empty |
| 2 | 78 | 0.39 | 0.78 | 24 | 3PP |
| 3 | 100 | 0.37 | 0.75 | 16 | empty |
| 4 | 58 | 0.29 | 0.74 | 17 | empty |
Interfaces
1 interface between chains.
- A–B · 1583 Ų buried · 31 hydrogen bonds · protein-protein
Compared structures
- 1IIG · Structure of trypanosoma brucei brucei triosephosphate isomerase complexed with… · the same entry in another collection · chain A against A, TM-score 1.00
- 4TIM · Crystallographic and molecular modeling studies on trypanosomal triosephosphate… · a predicted model of the same protein · chain A against A, TM-score 1.00
- 4TIM · Crystallographic and molecular modeling studies on trypanosomal triosephosphate… · a predicted model of the same protein · chain A against A, TM-score 1.00
- P04789 · AlphaFold monomer V2.0 prediction for triosephosphate isomerase, glycosomal (P04789) · a predicted model of the same protein · chain A against A, TM-score 0.98
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 P04789
- Elsewhere: RCSB PDB 1IIG · PDBe 1IIG · UniProt P04789
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