Research workbench
Plasmodium vivax SHMT(C346A) bound with plp-glycine and GS395
Analyse Plasmodium vivax SHMT(C346A) bound with plp-glycine and GS395 in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 5XMR
- Type
- protein
- Length
- 1,326 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Serine hydroxymethyltransferase
- EC
- 2.1.2.1
- UniProt
- A0A1G4H5I1
- Ligands
- PLG, 8AO, CL
- Pockets
- 12 · best druggability 0.76
Structure
x-ray diffraction · 1 distinct chain · 48% helix, 13% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C | Serine hydroxymethyltransferase (EC 2.1.2.1) | protein | 442 | 48% helix, 13% strand | A0A1G4H5I1 |
Ligands and binding sites
- PLG · N-glycine-[3-hydroxy-2-methyl-5-phosphonooxymethyl-pyridin-4-yl-methane] · ligand · 3 copies · chains A, B, C
- 8AO · (4~{S})-6-azanyl-3-methyl-4-[3-[4-(phenylmethyl) sulfonylphenyl]-5-(trifluoromethyl)phenyl]-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazole-5-carbonitrile · ligand · 3 copies · chains A, B, C
- CL · Chloride ion · ion · 2 copies · chains A, B, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
12 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 409 | 0.76 | 0.86 | 50 | PLG, 8AO |
| 2 | 402 | 0.76 | 0.86 | 54 | PLG, 8AO |
| 3 | 70 | 0.75 | 0.99 | 21 | empty |
| 4 | 857 | 0.73 | 0.77 | 64 | empty |
| 5 | 164 | 0.48 | 0.77 | 29 | PLG, 8AO |
Interfaces
2 interfaces between chains.
- A–B · 4732 Ų buried · 62 hydrogen bonds · protein-protein
- B–C · 370 Ų buried · 7 hydrogen bonds · protein-protein
Compared structures
- 5XMR · Plasmodium vivax SHMT(C346A) bound with PLP-glycine and GS395 · 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 A0A1G4H5I1
- Elsewhere: RCSB PDB 5XMR · PDBe 5XMR · UniProt A0A1G4H5I1
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