MolNFT v1 · #109055 · protein
Structure of epnh mutant of cel-I
4WQQ · Lectin cel-I, N-acetyl-D-galactosamine-specific C-type: “Structure of epnh mutant of cel-I”. X-ray diffraction, 2 ligands (MAN, CA), 3 pockets (best druggability 0.62). MolNFT v1 #109055 on GenesisL1: 3D structure, binding sites and…
- PDB
- 4WQQ
- Type
- protein
- Length
- 564 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Lectin cel-I, N-acetyl-D-galactosamine-specific C-type
- UniProt
- Q7M462
- Ligands
- MAN, CA
- Pockets
- 3 · best druggability 0.62
Structure
x-ray diffraction · 1 distinct chain · 23% helix, 32% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D | Lectin cel-I, N-acetyl-D-galactosamine-specific C-type | protein | 141 | 23% helix, 32% strand | Q7M462 |
Ligands and binding sites
- MAN · alpha-D-mannopyranose · sugar · 4 copies · chains A, B, C, D
- CA · Calcium ion · metal · 12 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 112 | 0.62 | 0.87 | 41 | empty |
| 2 | 89 | 0.37 | 0.76 | 25 | empty |
| 3 | 70 | 0.28 | 0.73 | 17 | empty |
Interfaces
5 interfaces between chains.
- C–D · 937 Ų buried · 17 hydrogen bonds · protein-protein
- A–B · 934 Ų buried · 14 hydrogen bonds · protein-protein
- A–D · 563 Ų buried · 3 hydrogen bonds · protein-protein
- B–C · 551 Ų buried · 4 hydrogen bonds · protein-protein
- B–D · 515 Ų buried · 6 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 10 disulfide (disulfide).
Compared structures
- 4WQQ · Structure of EPNH mutant of CEL-I · 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 Q7M462
- Elsewhere: RCSB PDB 4WQQ · PDBe 4WQQ · UniProt Q7M462
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