MolNFT v1 · #49301 · protein
Crystal structure of a putative hydrolase of the ALPHA/BETA superfamily (XCC1541) from xanthomonas campestris pv. campestris at 1.35 a resolution
2QJW · Uncharacterized protein XCC1541: “Crystal structure of a putative hydrolase of the ALPHA/BETA superfamily (XCC1541) from xanthomonas campestris…”. X-ray diffraction, 1 ligand (CL), 10 pockets (best druggability 0.76). MolNFT v1…
- PDB
- 2QJW
- Type
- protein
- Length
- 697 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Uncharacterized protein XCC1541
- UniProt
- Q8PAE4
- Ligands
- CL
- Pockets
- 10 · best druggability 0.76
Structure
x-ray diffraction · 3 distinct chains · 40% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Uncharacterized protein XCC1541 | protein | 176 | 39% helix, 18% strand | Q8PAE4 |
| C | Uncharacterized protein XCC1541 | protein | 173 | 39% helix, 17% strand | Q8PAE4 |
| D | Uncharacterized protein XCC1541 | protein | 172 | 40% helix, 18% strand | Q8PAE4 |
Ligands and binding sites
- CL · Chloride ion · ion · 8 copies · chains A, B, C, D
- PEG · Di(hydroxyethyl)ether · additive · 4 copies · chains B, C, D
- TLA · L(+)-tartaric acid · additive · chains B, C
- P6G · Hexaethylene glycol · additive · chains C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
10 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1182 | 0.76 | 0.78 | 106 | CL, PEG |
| 2 | 142 | 0.59 | 0.84 | 29 | CL, TLA, PEG |
| 3 | 153 | 0.55 | 0.80 | 28 | empty |
| 4 | 119 | 0.53 | 0.82 | 32 | CL |
| 5 | 83 | 0.51 | 0.84 | 23 | empty |
Interfaces
4 interfaces between chains.
- A–B · 795 Ų buried · 12 hydrogen bonds · protein-protein
- C–D · 782 Ų buried · 10 hydrogen bonds · protein-protein
- A–D · 511 Ų buried · 3 hydrogen bonds · protein-protein
- B–C · 484 Ų buried · 4 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 11 modified (engineered).
Compared structures
- 2QJW · Crystal structure of a putative hydrolase of the ALPHA/BETA superfamily (XCC1541) from… · 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 Q8PAE4
- Elsewhere: RCSB PDB 2QJW · PDBe 2QJW · UniProt Q8PAE4
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