MolNFT v1 · #178541 · protein
Leca from pseudomonas aeruginosa in complex with 4-phenylbutyryl hydroxamic acid (CAS: 32153-46-1)
7FJH · Pa-I galactophilic lectin: “Leca from pseudomonas aeruginosa in complex with 4-phenylbutyryl hydroxamic acid (CAS: 32153-46-1)”. X-ray diffraction, 2 ligands (4R9, CA), 3 pockets (best druggability 0.52). MolNFT v1 #178541 on…
- PDB
- 7FJH
- Type
- protein
- Length
- 484 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Pa-I galactophilic lectin
- UniProt
- Q05097
- Ligands
- 4R9, CA
- Pockets
- 3 · best druggability 0.52
Structure
x-ray diffraction · 1 distinct chain · 2% helix, 49% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D | Pa-I galactophilic lectin | protein | 121 | 2% helix, 49% strand | Q05097 |
Ligands and binding sites
- 4R9 · N-oxidanyl-4-phenyl-butanamide · ligand · 2 copies · chains A, D
- CA · Calcium ion · metal · 4 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, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 95 | 0.52 | 0.83 | 25 | empty |
| 2 | 99 | 0.51 | 0.82 | 24 | empty |
| 3 | 62 | 0.26 | 0.72 | 18 | empty |
Interfaces
6 interfaces between chains.
- A–B · 1004 Ų buried · 10 hydrogen bonds · protein-protein
- C–D · 988 Ų buried · 9 hydrogen bonds · protein-protein
- B–C · 387 Ų buried · 6 hydrogen bonds · protein-protein
- A–D · 371 Ų buried · 7 hydrogen bonds · protein-protein
- A–C · 246 Ų buried · 6 hydrogen bonds · protein-protein
Compared structures
- 7FJH · LecA from Pseudomonas aeruginosa in complex with 4-Phenylbutyryl hydroxamic acid (CAS… · the same entry in another collection · chain A against A, TM-score 1.00
- Q05097 · AlphaFold monomer V2.0 prediction for pa-I galactophilic lectin (Q05097) · a predicted model of the same protein · chain A against A, TM-score 0.97
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 Q05097
- Elsewhere: RCSB PDB 7FJH · PDBe 7FJH · UniProt Q05097
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