MolNFT v1 · #163485 · protein
Structure of human MTHFD2 in complex with TH7299
6S4E · Bifunctional methylenetetrahydrofolate…: “Structure of human MTHFD2 in complex with TH7299”. X-ray diffraction, 3 ligands (9L9, NAD, PO4), 4 pockets (best druggability 0.68). MolNFT v1 #163485 on GenesisL1: 3D structure, binding…
- PDB
- 6S4E
- Type
- protein
- Length
- 292 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Bifunctional methylenetetrahydrofolate DEHYDROGENASE/CYCLOHYDROLASE, mitochondrial
- EC
- 1.5.1.15, 3.5.4.9
- UniProt
- P13995
- Ligands
- 9L9, NAD, PO4
- Pockets
- 4 · best druggability 0.68
Structure
x-ray diffraction · 1 distinct chain · 40% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Bifunctional methylenetetrahydrofolate DEHYDROGENASE/CYCLOHYDROLASE, mitochondrial (EC 1.5.1.15, 3.5.4.9) | protein | 292 | 40% helix, 16% strand | P13995 |
Ligands and binding sites
- 9L9 · (2S)-2-[[4-[[2,4-bis(azanyl)-6-oxidanylidene-1H-pyrimidin-5-yl]carbamoylamino]phenyl]carbonylamino]pentanedioic acid · ligand · chains A
- NAD · Nicotinamide-adenine-dinucleotide · ligand · chains A
- PO4 · Phosphate ion · ion · 4 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 496 | 0.68 | 0.79 | 47 | 9L9, NAD |
| 2 | 90 | 0.36 | 0.74 | 16 | PO4 |
| 3 | 58 | 0.30 | 0.75 | 19 | empty |
| 4 | 51 | 0.29 | 0.76 | 14 | PO4 |
Compared structures
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 P13995
- Elsewhere: RCSB PDB 6S4E · PDBe 6S4E · UniProt P13995
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