MolNFT v1 · #174006 · protein
Crystal structure of MAT2A bound to allosteric inhibitor (compound 31)
7BHX · S-adenosylmethionine synthase isoform type-2: “Crystal structure of MAT2A bound to allosteric inhibitor (compound 31)”. X-ray diffraction, 3 ligands (TO5, SAM, CL), 1 pocket (best druggability 0.33). MolNFT v1 #174006 on GenesisL1…
- PDB
- 7BHX
- Type
- protein
- Length
- 380 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- S-adenosylmethionine synthase isoform type-2
- EC
- 2.5.1.6
- UniProt
- P31153
- Ligands
- TO5, SAM, CL
- Pockets
- 1 · best druggability 0.33
Structure
x-ray diffraction · 1 distinct chain · 33% helix, 26% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | S-adenosylmethionine synthase isoform type-2 (EC 2.5.1.6) | protein | 380 | 33% helix, 26% strand | P31153 |
Ligands and binding sites
- TO5 · 7-chloranyl-4-(dimethylamino)-1-pyridin-3-yl-quinazolin-2-one · ligand · chains A
- SAM · S-adenosylmethionine · ligand · chains A
- CL · Chloride ion · ion · chains A
- DMS · Dimethyl sulfoxide · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
1 pocket found on a 1 Å grid, 0 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 54 | 0.33 | 0.77 | 17 | empty |
Compared structures
- 7BHX · Crystal structure of MAT2a bound to allosteric inhibitor (compound 31) · the same entry in another collection · chain A against A, TM-score 1.00
- P31153 · AlphaFold monomer V2.0 prediction for S-adenosylmethionine synthase isoform type-2… · a predicted model of the same protein · chain A against A, TM-score 0.99
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 P31153
- Elsewhere: RCSB PDB 7BHX · PDBe 7BHX · UniProt P31153
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