MolNFT v1 · #142052 · protein
Inhibitor bound crystal structure of N-terminal domain of FACL13 from mycobacterium tuberculosis
5ZRN · Long-chain-fatty-acid--CoA ligase FADD13: “Inhibitor bound crystal structure of N-terminal domain of FACL13 from mycobacterium tuberculosis”. X-ray diffraction, 1 ligand (JSA), 5 pockets (best druggability 0.84). MolNFT v1 #142052…
- PDB
- 5ZRN
- Type
- protein
- Length
- 796 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Long-chain-fatty-acid--CoA ligase FADD13
- EC
- 6.2.1.3
- UniProt
- P9WQ36
- Ligands
- JSA
- Pockets
- 5 · best druggability 0.84
Structure
x-ray diffraction · 1 distinct chain · 36% helix, 26% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Long-chain-fatty-acid--CoA ligase FADD13 (EC 6.2.1.3) | protein | 398 | 36% helix, 26% strand | P9WQ36 |
Ligands and binding sites
- JSA · 5'-O-{[(1R)-1-hydroxydodecyl]sulfamoyl}adenosine · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1153 | 0.84 | 0.84 | 144 | empty |
| 2 | 222 | 0.70 | 0.86 | 43 | JSA |
| 3 | 77 | 0.39 | 0.79 | 22 | empty |
| 4 | 70 | 0.38 | 0.79 | 18 | empty |
| 5 | 68 | 0.37 | 0.77 | 20 | empty |
Interfaces
1 interface between chains.
- A–B · 856 Ų buried · 8 hydrogen bonds · protein-protein
Compared structures
- 5ZRN · Inhibitor bound crystal structure of N-terminal domain of FACL13 from Mycobacterium… · the same entry in another collection · chain A against A, TM-score 1.00
- P9WQ36 · AlphaFold monomer V2.0 prediction for long-chain-fatty-acid--CoA ligase FADD13 (P9WQ36) · a predicted model of the same protein · chain B 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 P9WQ36
- Elsewhere: RCSB PDB 5ZRN · PDBe 5ZRN · UniProt P9WQ36
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