Research workbench
Plasmodium vivax SHMT(C346A) bound with plp-glycine and MF011
Analyse Plasmodium vivax SHMT(C346A) bound with plp-glycine and MF011 in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 5XMQ
- 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, 8A6, CL
- Pockets
- 13 · best druggability 0.76
Structure
x-ray diffraction · 1 distinct chain · 50% helix, 13% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C | Serine hydroxymethyltransferase (EC 2.1.2.1) | protein | 442 | 50% 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
- 8A6 · 4-[3-[(4~{S})-6-azanyl-5-cyano-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazol-4-yl]-5-(trifluoromethyl) phenyl]-~{N}-methyl-~{N}-(phenylmethyl) benzenesulfonamide · 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
13 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 431 | 0.76 | 0.85 | 54 | PLG, 8A6 |
| 2 | 427 | 0.75 | 0.85 | 63 | PLG, 8A6 |
| 3 | 77 | 0.75 | 0.98 | 22 | empty |
| 4 | 845 | 0.72 | 0.77 | 66 | empty |
| 5 | 171 | 0.48 | 0.77 | 31 | PLG, 8A6 |
Interfaces
2 interfaces between chains.
- A–B · 4675 Ų buried · 65 hydrogen bonds · protein-protein
- B–C · 379 Ų buried · 7 hydrogen bonds · protein-protein
Compared structures
- 5XMQ · Plasmodium vivax SHMT(C346A) bound with PLP-glycine and MF011 · 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 5XMQ · PDBe 5XMQ · UniProt A0A1G4H5I1
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