MolNFT v1 · #14804 · protein
Crystal structure of MGSTA2-2 in complex with the glutathione conjugate of BENZO[A]PYRENE-7(R),8(S)-diol- 9(S),10(R)-epoxide
1ML6 · Glutathione S-transferase GT41A: “Crystal structure of MGSTA2-2 in complex with the glutathione conjugate of BENZO[A]PYRENE-7(R),8(S)-diol…”. X-ray diffraction, 1 ligand (GBX), 5 pockets (best druggability 0.76). MolNFT v1 #14804 on…
- PDB
- 1ML6
- Type
- protein
- Length
- 440 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Glutathione S-transferase GT41A
- EC
- 2.5.1.18
- UniProt
- P10648
- Ligands
- GBX
- Pockets
- 5 · best druggability 0.76
Structure
x-ray diffraction · 1 distinct chain · 62% helix, 8% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Glutathione S-transferase GT41A (EC 2.5.1.18) | protein | 220 | 62% helix, 8% strand | P10648 |
Ligands and binding sites
- GBX · 2-amino-4-[1-(carboxymethyl-carbamoyl)-2-(9-hydroxy-7,8-dioxo-7,8,9,10-tetrahydro-benzo[def]chrysen-10-ylsulfanyl)-ethylcarbamoyl]-butyric acid · ligand · 2 copies · chains A, B
- IPA · Isopropyl alcohol · additive · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 582 | 0.76 | 0.83 | 55 | GBX |
| 2 | 520 | 0.76 | 0.83 | 50 | GBX |
| 3 | 118 | 0.38 | 0.74 | 20 | empty |
| 4 | 112 | 0.37 | 0.74 | 20 | empty |
| 5 | 56 | 0.29 | 0.75 | 11 | empty |
Interfaces
1 interface between chains.
- A–B · 1525 Ų buried · 12 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 modified (oxidation).
Compared structures
- 1ML6 · Crystal Structure of mGSTA2-2 in Complex with the Glutathione Conjugate of… · the same entry in another collection · chain A against A, TM-score 1.00
- P10648 · AlphaFold monomer V2.0 prediction for glutathione S-transferase A2 (P10648) · a predicted model of the same protein · chain A against A, TM-score 0.98
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 P10648
- Elsewhere: RCSB PDB 1ML6 · PDBe 1ML6 · UniProt P10648
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