MolNFT v1 · #22605 · protein
Crystal structure of xylanase (GH10) in complex with inhibitor (xip)
1TA3 · Xylanase inhibitor protein I: “Crystal structure of xylanase (GH10) in complex with inhibitor (xip)”. X-ray diffraction, 1 ligand (NAG), 2 pockets (best druggability 0.68). MolNFT v1 #22605 on GenesisL1: 3D structure, binding sites…
- PDB
- 1TA3
- Type
- protein
- Length
- 575 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Xylanase inhibitor protein I; Endo-1,4-beta-xylanase
- EC
- 3.2.1.8
- UniProt
- Q8L5C6, Q00177
- Ligands
- NAG
- Pockets
- 2 · best druggability 0.68
Structure
x-ray diffraction · 2 distinct chains · 39% helix, 20% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Xylanase inhibitor protein I | protein | 274 | 32% helix, 22% strand | Q8L5C6 |
| B | Endo-1,4-beta-xylanase (EC 3.2.1.8) | protein | 301 | 45% helix, 19% strand | Q00177 |
Ligands and binding sites
- NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 2 copies · chains A, B
- EDO · 1,2-ethanediol · additive · 7 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 71 | 0.68 | 0.95 | 27 | EDO |
| 2 | 199 | 0.60 | 0.81 | 27 | empty |
Interfaces
1 interface between chains.
- A–B · 1081 Ų buried · 9 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 3 disulfide, 2 glycan (disulfide, N-glycosylation).
Compared structures
- 1TA3 · Crystal Structure of xylanase (GH10) in complex with inhibitor (XIP) · the same entry in another collection · chain A against A, TM-score 1.00
- Q00177 · AlphaFold monomer V2.0 prediction for endo-1,4-beta-xylanase C (Q00177) · a predicted model of the same protein · chain B against A, TM-score 1.00
- Q8L5C6 · AlphaFold monomer V2.0 prediction for xylanase inhibitor protein 1 (Q8L5C6) · a predicted model of the same protein · chain A 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 Q8L5C6
- Every structure of UniProt Q00177
- Elsewhere: RCSB PDB 1TA3 · PDBe 1TA3 · UniProt Q8L5C6 · UniProt Q00177
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