MolNFT v1 · #38649 · protein
Crystal structure of human thioesterase superfamily member 2 (casp target)
2H4U: “Crystal structure of human thioesterase superfamily member 2 (casp target)”. X-ray diffraction, 4 pockets (best druggability 0.63). MolNFT v1 #38649 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 2H4U
- Type
- protein
- Length
- 493 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Thioesterase superfamily member 2
- EC
- 3.1.2.1
- UniProt
- Q9NPJ3
- Pockets
- 4 · best druggability 0.63
Structure
x-ray diffraction · 2 distinct chains · 21% helix, 48% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C | Thioesterase superfamily member 2 (EC 3.1.2.1) | protein | 121 | 21% helix, 47% strand | Q9NPJ3 |
| D | Thioesterase superfamily member 2 (EC 3.1.2.1) | protein | 130 | 22% helix, 48% strand | Q9NPJ3 |
Pockets
4 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 275 | 0.63 | 0.80 | 33 | empty |
| 2 | 298 | 0.62 | 0.79 | 34 | empty |
| 3 | 231 | 0.62 | 0.81 | 35 | empty |
| 4 | 281 | 0.59 | 0.78 | 38 | empty |
Interfaces
6 interfaces between chains.
- A–B · 1241 Ų buried · 22 hydrogen bonds · protein-protein
- C–D · 1193 Ų buried · 21 hydrogen bonds · protein-protein
- A–D · 588 Ų buried · 13 hydrogen bonds · protein-protein
- B–C · 579 Ų buried · 9 hydrogen bonds · protein-protein
- A–C · 339 Ų buried · 3 hydrogen bonds · protein-protein
Compared structures
- 2H4U · Crystal Structure of Human Thioesterase Superfamily Member 2 · the same entry in another collection · chain D against D, TM-score 1.00
- Q9NPJ3 · AlphaFold monomer V2.0 prediction for acyl-coenzyme a thioesterase 13 (Q9NPJ3) · a predicted model of the same protein · chain C 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 Q9NPJ3
- Elsewhere: RCSB PDB 2H4U · PDBe 2H4U · UniProt Q9NPJ3
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