MolNFT v1 · #104610 · protein
Crystal structure of acyl-CoA thioesterase tesb from yersinia pestis
4QFW · Acyl-CoA thioesterase II: “Crystal structure of acyl-CoA thioesterase tesb from yersinia pestis”. X-ray diffraction, 8 pockets (best druggability 0.77). MolNFT v1 #104610 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 4QFW
- Type
- protein
- Length
- 1,060 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Acyl-CoA thioesterase II
- EC
- 3.1.2.-
- UniProt
- Q0WCE2
- Pockets
- 8 · best druggability 0.77
Structure
x-ray diffraction · 3 distinct chains · 18% helix, 42% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, D | Acyl-CoA thioesterase II (EC 3.1.2.-) | protein | 263 | 17% helix, 42% strand | Q0WCE2 |
| B | Acyl-CoA thioesterase II (EC 3.1.2.-) | protein | 265 | 17% helix, 42% strand | Q0WCE2 |
| C | Acyl-CoA thioesterase II (EC 3.1.2.-) | protein | 269 | 18% helix, 41% strand | Q0WCE2 |
Pockets
8 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 698 | 0.77 | 0.81 | 76 | empty |
| 2 | 628 | 0.72 | 0.79 | 71 | empty |
| 3 | 436 | 0.69 | 0.80 | 60 | empty |
| 4 | 563 | 0.69 | 0.78 | 57 | empty |
| 5 | 724 | 0.64 | 0.74 | 69 | empty |
Interfaces
4 interfaces between chains.
- A–B · 2636 Ų buried · 57 hydrogen bonds · protein-protein
- C–D · 2614 Ų buried · 56 hydrogen bonds · protein-protein
- B–D · 492 Ų buried · 5 hydrogen bonds · protein-protein
- A–C · 471 Ų buried · 6 hydrogen bonds · protein-protein
Compared structures
- 4QFW · Crystal structure of acyl-CoA thioesterase tesB from Yersinia pestis · the same entry in another collection · 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 Q0WCE2
- Elsewhere: RCSB PDB 4QFW · PDBe 4QFW · UniProt Q0WCE2
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