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Crystal Structure of Dihydrofolate reductase (DHFR) from Mycobacterium ulcerans Agy99 in complex with NADP and inhibitor SDDC-0001580
Analyse Crystal Structure of Dihydrofolate reductase (DHFR) from Mycobacterium ulcerans… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 7KI8
- Type
- protein
- Length
- 163 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v2 / PDB Bank
- Contract
- 0xd58B01f6C18086e5202cdC5D7Ad3E41790360102
- Owner
- 0xF4e1AA6f26B7DA48EeAD9B24a97927303eeA07b8
- Resolution
- 1.25
- Source
- Mycobacterium ulcerans (strain Agy99)
- Molecule
- Dihydrofolate reductase
- EC
- 1.5.1.3
- UniProt
- A0PQG8
- Ligands
- NAP, WFA
- Pockets
- 1 · best druggability 0.72
Structure
x-ray diffraction · resolution 1.25 · 1 distinct chain · 21% helix, 34% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Dihydrofolate reductase (EC 1.5.1.3) | protein | 163 | 21% helix, 34% strand | A0PQG8 |
Ligands and binding sites
- NAP · Nadp nicotinamide-adenine-dinucleotide phosphate · ligand · chains A
- WFA · 1-[2-({3-[(2,4-diamino-6-ethylpyrimidin-5-yl) oxy]propyl}amino)phenyl]piperidine-4-carboxylic acid · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
1 pocket found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 509 | 0.72 | 0.81 | 48 | NAP, WFA |
Compared structures
- 7KI8 · Crystal structure of dihydrofolate reductase (DHFR) from mycobacterium ulcerans AGY99 in… · 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 A0PQG8
- Elsewhere: RCSB PDB 7KI8 · PDBe 7KI8 · UniProt A0PQG8
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