MolNFT v1 · #136792 · protein
Crystal structure of mtb PKS13 thioesterase domain in complex with inhibitor TAM5
5V41 · Polyketide synthase PKS13 (termination polyketide synthase): “Crystal structure of mtb PKS13 thioesterase domain in complex with inhibitor TAM5”. X-ray diffraction, 1 ligand (J24), 10 pockets (best druggability 0.71). MolNFT v1…
- PDB
- 5V41
- Type
- protein
- Length
- 544 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Polyketide synthase PKS13 (termination polyketide synthase)
- EC
- 2.7.7.-
- UniProt
- A0A0T9CRX1
- Ligands
- J24
- Pockets
- 10 · best druggability 0.71
Structure
x-ray diffraction · 2 distinct chains · 47% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Polyketide synthase PKS13 (termination polyketide synthase) (EC 2.7.7.-) | protein | 272 | 47% helix, 14% strand | A0A0T9CRX1 |
| B | Polyketide synthase PKS13 (termination polyketide synthase) (EC 2.7.7.-) | protein | 272 | 46% helix, 15% strand | A0A0T9CRX1 |
Ligands and binding sites
- J24 · ethyl 5-hydroxy-4-(morpholin-4-ylmethyl)-2-phenyl-1-benzofuran-3-carboxylate · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
10 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 642 | 0.71 | 0.79 | 62 | empty |
| 2 | 681 | 0.71 | 0.78 | 57 | J24 |
| 3 | 340 | 0.56 | 0.75 | 34 | empty |
| 4 | 71 | 0.44 | 0.81 | 20 | empty |
| 5 | 145 | 0.43 | 0.75 | 22 | empty |
Interfaces
1 interface between chains.
- A–B · 581 Ų buried · 5 hydrogen bonds · protein-protein
Compared structures
- 5V41 · Crystal Structure of Mtb Pks13 Thioesterase domain in complex with inhibitor TAM5 · 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 A0A0T9CRX1
- Elsewhere: RCSB PDB 5V41 · PDBe 5V41 · UniProt A0A0T9CRX1
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