MolNFT v1 · #3120 · protein
Crystal structure of triosephosphate isomerase from trypanosoma cruzi in hexane
1CI1 · Protein (triosephosphate isomerase): “Crystal structure of triosephosphate isomerase from trypanosoma cruzi in hexane”. X-ray diffraction, 4 pockets (best druggability 0.46). MolNFT v1 #3120 on GenesisL1: 3D structure, binding sites…
- PDB
- 1CI1
- Type
- protein
- Length
- 497 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Protein (triosephosphate isomerase)
- EC
- 5.3.1.1
- UniProt
- P52270
- Pockets
- 4 · best druggability 0.46
Structure
x-ray diffraction · 2 distinct chains · 47% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Protein (triosephosphate isomerase) (EC 5.3.1.1) | protein | 248 | 47% helix, 17% strand | P52270 |
| B | Protein (triosephosphate isomerase) (EC 5.3.1.1) | protein | 249 | 47% helix, 17% strand | P52270 |
Ligands and binding sites
- HEX · Hexane · additive · 3 copies · chains B, A
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 | 93 | 0.46 | 0.80 | 26 | empty |
| 2 | 98 | 0.41 | 0.77 | 28 | empty |
| 3 | 93 | 0.40 | 0.77 | 16 | HEX |
| 4 | 86 | 0.37 | 0.76 | 16 | empty |
Interfaces
1 interface between chains.
- A–B · 1575 Ų buried · 27 hydrogen bonds · protein-protein
Compared structures
- 1CI1 · Crystal structure of triosephosphate isomerase from trypanosoma cruzi in hexane · the same entry in another collection · chain A against A, TM-score 1.00
- P52270 · AlphaFold monomer V2.0 prediction for triosephosphate isomerase, glycosomal (P52270) · a predicted model of the same protein · chain A against A, TM-score 1.00
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 P52270
- Elsewhere: RCSB PDB 1CI1 · PDBe 1CI1 · UniProt P52270
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