MolNFT v1 · #100156 · protein
Crystal structure of a glutathione transferase family member from acinetobacter baumannii, target efi-501785, apo structure
4MP4 · Glutathione S-transferase: “Crystal structure of a glutathione transferase family member from acinetobacter baumannii, target efi-501785…”. X-ray diffraction, 1 ligand (SO4), 7 pockets (best druggability 0.76). MolNFT v1 #100156 on…
- PDB
- 4MP4
- Type
- protein
- Length
- 585 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Glutathione S-transferase
- EC
- 2.5.1.18
- UniProt
- B2HYC1
- Ligands
- SO4
- Pockets
- 7 · best druggability 0.76
Structure
x-ray diffraction · 3 distinct chains · 54% helix, 10% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Glutathione S-transferase (EC 2.5.1.18) | protein | 198 | 55% helix, 10% strand | B2HYC1 |
| B | Glutathione S-transferase (EC 2.5.1.18) | protein | 194 | 56% helix, 11% strand | B2HYC1 |
| C | Glutathione S-transferase (EC 2.5.1.18) | protein | 193 | 53% helix, 9% strand | B2HYC1 |
Ligands and binding sites
- SO4 · Sulfate ion · ion · chains A, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 280 | 0.76 | 0.88 | 41 | SO4 |
| 2 | 575 | 0.75 | 0.82 | 73 | empty |
| 3 | 128 | 0.55 | 0.83 | 27 | empty |
| 4 | 104 | 0.36 | 0.74 | 20 | empty |
| 5 | 69 | 0.32 | 0.75 | 13 | empty |
Interfaces
2 interfaces between chains.
- A–B · 1308 Ų buried · 17 hydrogen bonds · protein-protein
- A–C · 799 Ų buried · 5 hydrogen bonds · protein-protein
Compared structures
- 4MP4 · Crystal structure of a glutathione transferase family member from Acinetobacter… · 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 B2HYC1
- Elsewhere: RCSB PDB 4MP4 · PDBe 4MP4 · UniProt B2HYC1
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