MolNFT v1 · #167789 · protein
Mycobacterium tuberculosis dihydrofolate reductase in complex with 6- methyl-5-(4-phenylthiazol-2-yl)-2- (TRIFLUOROMETHYL)NICOTINIC acid (fragment 10)
6VVB: “Mycobacterium tuberculosis dihydrofolate reductase in complex with 6- methyl-5-(4-phenylthiazol-2-yl)-2…”. X-ray diffraction, 2 ligands (RQ4, NAP), 2 pockets (best druggability 0.75). MolNFT v1 #167789 on GenesisL1: 3D structure…
- PDB
- 6VVB
- Type
- protein
- Length
- 160 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Dihydrofolate reductase
- EC
- 1.5.1.3
- UniProt
- P9WNX1
- Ligands
- RQ4, NAP
- Pockets
- 2 · best druggability 0.75
Structure
x-ray diffraction · 1 distinct chain · 21% helix, 34% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Dihydrofolate reductase (EC 1.5.1.3) | protein | 160 | 21% helix, 34% strand | P9WNX1 |
Ligands and binding sites
- RQ4 · 6-methyl-5-(4-phenyl-1,3-thiazol-2-yl)-2-(trifluoromethyl)pyridine-3-carboxylic acid · ligand · chains A
- NAP · Nadp nicotinamide-adenine-dinucleotide phosphate · ligand · chains A
- P33 · 3,6,9,12,15,18-hexaoxaicosane-1,20-diol · additive · chains A
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 | 633 | 0.75 | 0.81 | 49 | RQ4, NAP |
| 2 | 55 | 0.31 | 0.75 | 10 | empty |
Compared structures
- 6VVB · Mycobacterium tuberculosis dihydrofolate reductase in complex with… · the same entry in another collection · chain A against A, TM-score 1.00
- P9WNX1 · AlphaFold monomer V2.0 prediction for dihydrofolate reductase (P9WNX1) · a predicted model of the same protein · chain A 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 P9WNX1
- Elsewhere: RCSB PDB 6VVB · PDBe 6VVB · UniProt P9WNX1
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