MolNFT v1 · #93982 · protein
Crystal structure analysis of GSTA1-1 in complex with chlorambucil
4HJ2 · Glutathione S-transferase A1: “Crystal structure analysis of GSTA1-1 in complex with chlorambucil”. X-ray diffraction, 1 ligand (LZ6), 5 pockets (best druggability 0.85). MolNFT v1 #93982 on GenesisL1: 3D structure, binding sites…
- PDB
- 4HJ2
- Type
- protein
- Length
- 430 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Glutathione S-transferase A1
- EC
- 2.5.1.18
- UniProt
- P08263
- Ligands
- LZ6
- Pockets
- 5 · best druggability 0.85
Structure
x-ray diffraction · 2 distinct chains · 58% helix, 8% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Glutathione S-transferase A1 (EC 2.5.1.18) | protein | 217 | 57% helix, 8% strand | P08263 |
| B | Glutathione S-transferase A1 (EC 2.5.1.18) | protein | 213 | 60% helix, 8% strand | P08263 |
Ligands and binding sites
- LZ6 · L-gamma-glutamyl-S-(2-{[4-(3-carboxypropyl)phenyl](2-chloroethyl)amino}ethyl)-L-cysteinylglycine · ligand · 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, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1035 | 0.85 | 0.86 | 101 | LZ6 |
| 2 | 123 | 0.39 | 0.74 | 23 | empty |
| 3 | 90 | 0.36 | 0.75 | 16 | empty |
| 4 | 55 | 0.30 | 0.75 | 12 | empty |
| 5 | 63 | 0.28 | 0.74 | 17 | empty |
Interfaces
1 interface between chains.
- A–B · 1516 Ų buried · 11 hydrogen bonds · protein-protein
Compared structures
- 4HJ2 · Crystal Structure Analysis of GSTA1-1 in complex with chlorambucil · the same entry in another collection · chain B against B, 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 P08263
- Elsewhere: RCSB PDB 4HJ2 · PDBe 4HJ2 · UniProt P08263
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