MolNFT v1 · #92511 · protein
Structure of leukotriene A4 hydrolase from xenopus laevis complexed with inhibitor bestatin
4GAA · MGC78867 protein: “Structure of leukotriene A4 hydrolase from xenopus laevis complexed with inhibitor bestatin”. X-ray diffraction, 2 ligands (BES, ZN), 15 pockets (best druggability 0.88). MolNFT v1 #92511 on GenesisL1: 3D…
- PDB
- 4GAA
- Type
- protein
- Length
- 1,211 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- MGC78867 protein
- EC
- 3.3.2.6
- UniProt
- Q6IP81
- Ligands
- BES, ZN
- Pockets
- 15 · best druggability 0.88
Structure
x-ray diffraction · 2 distinct chains · 40% helix, 22% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | MGC78867 protein (EC 3.3.2.6) | protein | 606 | 40% helix, 22% strand | Q6IP81 |
| B | MGC78867 protein (EC 3.3.2.6) | protein | 605 | 41% helix, 22% strand | Q6IP81 |
Ligands and binding sites
- BES · 2-(3-amino-2-hydroxy-4-phenyl-butyrylamino)-4-methyl-pentanoic acid · ligand · 2 copies · chains A, B
- ZN · Zinc ion · metal · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
15 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 800 | 0.88 | 0.91 | 73 | BES |
| 2 | 884 | 0.87 | 0.89 | 75 | BES |
| 3 | 795 | 0.78 | 0.82 | 74 | empty |
| 4 | 82 | 0.70 | 0.94 | 23 | empty |
| 5 | 314 | 0.58 | 0.77 | 35 | empty |
Interfaces
1 interface between chains.
- A–B · 1314 Ų buried · 27 hydrogen bonds · protein-protein
Compared structures
- 4GAA · Structure of Leukotriene A4 hydrolase from Xenopus laevis complexed with inhibitor… · 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 Q6IP81
- Elsewhere: RCSB PDB 4GAA · PDBe 4GAA · UniProt Q6IP81
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