MolNFT v1 · #40317 · protein
Neutron crystal structure of escherichia COLI dihydrofolate reductase bound to the anti-cancer drug, methotrexate
2INQ: “Neutron crystal structure of escherichia COLI dihydrofolate reductase bound to the anti-cancer drug…”. Neutron diffraction, 1 ligand (MT1), 2 pockets (best druggability 0.81). MolNFT v1 #40317 on GenesisL1: 3D structure, binding…
- PDB
- 2INQ
- Type
- protein
- Length
- 317 residues
- Chains
- 2
- Method
- neutron diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Dihydrofolate reductase
- EC
- 1.5.1.3
- UniProt
- P0ABQ4
- Ligands
- MT1
- Pockets
- 2 · best druggability 0.81
Structure
neutron diffraction · 2 distinct chains · 23% helix, 27% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Dihydrofolate reductase (EC 1.5.1.3) | protein | 158 | 25% helix, 28% strand | P0ABQ4 |
| B | Dihydrofolate reductase (EC 1.5.1.3) | protein | 159 | 22% helix, 26% strand | P0ABQ4 |
Ligands and binding sites
- MT1 · N-(4-{[(2,4-diaminopteridin-1-ium-6-yl)methyl](methyl)amino}benzoyl)-L-glutamic acid · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1159 | 0.81 | 0.82 | 87 | MT1 |
| 2 | 86 | 0.35 | 0.75 | 23 | empty |
Interfaces
1 interface between chains.
- A–B · 579 Ų buried · 15 hydrogen bonds · protein-protein
Compared structures
- 2INQ · Neutron Crystal Structure of Escherichia coli Dihydrofolate Reductase Bound to the… · the same entry in another collection · chain A against A, TM-score 1.00
- P0ABQ4 · AlphaFold monomer V2.0 prediction for dihydrofolate reductase (P0ABQ4) · a predicted model of the same protein · chain B against A, TM-score 0.98
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 P0ABQ4
- Elsewhere: RCSB PDB 2INQ · PDBe 2INQ · UniProt P0ABQ4
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