MolNFT v1 · #42362 · protein

Solution structure of bacillus anthracis dihydrofolate reductase

2KGK: “Solution structure of bacillus anthracis dihydrofolate reductase”. Solution nmr, 2 ligands (NAP, N22), 4 pockets (best druggability 0.73). MolNFT v1 #42362 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 2KGK
Type: protein
Length: 162 residues
Chains: 1
Method: solution nmr
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Dihydrofolate reductase
UniProt: Q81R22
Ligands: NAP, N22
Pockets: 4 · best druggability 0.73

Structure

solution nmr · 1 distinct chain · 22% helix, 32% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Dihydrofolate reductase	protein	162	22% helix, 32% strand	Q81R22

Ligands and binding sites

NAP · Nadp nicotinamide-adenine-dinucleotide phosphate · ligand · chains A
N22 · 5-[3-(2,5-dimethoxyphenyl)prop-1-yn-1-yl]-6-ethylpyrimidine-2,4-diamine · ligand · 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, 3 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	398	0.73	0.83	38	N22
2	259	0.62	0.80	29	empty
3	182	0.55	0.79	29	NAP
4	57	0.43	0.82	19	empty

Compared structures

2KGK · Solution structure of Bacillus anthracis dihydrofolate reductase · 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 Q81R22
Elsewhere: RCSB PDB 2KGK · PDBe 2KGK · UniProt Q81R22

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