Research workbench
Crystal structure of the triticum aestivum xylanase inhibitor-I in complex with aspergillus niger xylanase-I
Analyse Crystal structure of the triticum aestivum xylanase inhibitor-I in complex with… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 1T6G
- Type
- protein
- Length
- 1,100 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Xylanase inhibitor; Endo-1,4-beta-xylanase I
- EC
- 3.2.1.8
- UniProt
- Q8H0K8, P55329
- Pockets
- 9 · best druggability 0.65
Structure
x-ray diffraction · 2 distinct chains · 12% helix, 44% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Xylanase inhibitor (EC 3.2.1.8) | protein | 368 | 14% helix, 36% strand | Q8H0K8 |
| C, D | Endo-1,4-beta-xylanase I (EC 3.2.1.8) | protein | 182 | 8% helix, 61% strand | P55329 |
Ligands and binding sites
- GOL · Glycerol · additive · 4 copies · chains C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
9 pockets found on a 1 Å grid, 8 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 199 | 0.65 | 0.85 | 45 | empty |
| 2 | 245 | 0.63 | 0.82 | 52 | empty |
| 3 | 306 | 0.59 | 0.77 | 46 | empty |
| 4 | 278 | 0.59 | 0.78 | 43 | empty |
| 5 | 79 | 0.58 | 0.88 | 21 | empty |
Interfaces
3 interfaces between chains.
- A–C · 1065 Ų buried · 23 hydrogen bonds · protein-protein
- B–D · 1035 Ų buried · 22 hydrogen bonds · protein-protein
- A–B · 26 Ų buried · 0 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 12 disulfide (disulfide).
Compared structures
- 1T6G · Crystal structure of the Triticum aestivum xylanase inhibitor-I in complex with… · the same entry in another collection · chain A against A, TM-score 1.00
- P55329 · AlphaFold monomer V2.0 prediction for endo-1,4-beta-xylanase a (P55329) · 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 Q8H0K8
- Every structure of UniProt P55329
- Elsewhere: RCSB PDB 1T6G · PDBe 1T6G · UniProt Q8H0K8 · UniProt P55329
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