Research workbench
Fimh adhesin Q133N mutant-fimc chaperone complex with methyl-alpha-D- mannose
Analyse Fimh adhesin Q133N mutant-fimc chaperone complex with methyl-alpha-D- mannose in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 1KIU
- Type
- protein
- Length
- 3,872 residues
- Chains
- 16
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Chaperone protein fimc; Fimh protein
- UniProt
- P31697, P08191
- Ligands
- MMA
- Pockets
- 20 · best druggability 0.77
Structure
x-ray diffraction · 2 distinct chains · 2% helix, 49% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, C, E, G, I, K, M, O | Chaperone protein fimc | protein | 205 | 1% helix, 47% strand | P31697 |
| B, D, F, H, J, L, N, P | Fimh protein | protein | 279 | 3% helix, 50% strand | P08191 |
Ligands and binding sites
- MMA · methyl alpha-D-mannopyranoside · sugar · 8 copies · chains B, D, F, H, J, L, N, P
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 20 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1017 | 0.77 | 0.79 | 107 | empty |
| 2 | 945 | 0.76 | 0.79 | 97 | empty |
| 3 | 77 | 0.62 | 0.90 | 22 | empty |
| 4 | 126 | 0.62 | 0.87 | 32 | empty |
| 5 | 80 | 0.62 | 0.90 | 22 | empty |
Interfaces
14 interfaces between chains.
- I–J · 1660 Ų buried · 23 hydrogen bonds · protein-protein
- M–N · 1660 Ų buried · 23 hydrogen bonds · protein-protein
- O–P · 1659 Ų buried · 23 hydrogen bonds · protein-protein
- K–L · 1656 Ų buried · 23 hydrogen bonds · protein-protein
- G–H · 1650 Ų buried · 28 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 16 disulfide (disulfide).
Compared structures
- 1KIU · FimH adhesin Q133N mutant-FimC chaperone complex with methyl-alpha-D-mannose · the same entry in another collection · chain F against F, 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 P31697
- Every structure of UniProt P08191
- Elsewhere: RCSB PDB 1KIU · PDBe 1KIU · UniProt P31697 · UniProt P08191
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