› 7k6c

X-ray diffraction
2Å resolution

Crystal Structure of Dihydrofolate reductase (DHFR) from Mycobacterium abscessus ATCC 19977 / DSM 44196 with NADP and inhibitor P218

Released:
DOI: 10.2210/pdb7k6c/pdb
Model geometry
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PDB entry 7k6c coloured by chain, front view.
PDB entry 7k6c coloured by chain, side view.
PDB entry 7k6c coloured by chain, top view.
Source organism: Mycobacteroides abscessus ATCC 19977
Primary publication:
Rational Exploration of 2,4-Diaminopyrimidines as DHFR Inhibitors Active against Mycobacterium abscessus and Mycobacterium avium, Two Emerging Human Pathogens.
Andrade Meirelles M, Almeida VM, Sullivan JR, de Toledo I, Dos Reis CV, Cunha MR, Zigweid R, Shim A, Sankaran B, Woodward EL, Seibold S, Liu L, Mian MR, Battaile KP, Riley J, Duncan C, Simeons FRC, Ferguson L, Joji H, Read KD, Lovell S, Staker BL, Behr MA, Pilli RA, Couñago RM
J Med Chem (2024)
PMID: 39468773

Function and Biology Details

Reaction catalysed: 
5,6,7,8-tetrahydrofolate + NADP(+) = 7,8-dihydrofolate + NADPH
Biochemical function:
Biological process:
Cellular component:
Sequence domains:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-109338 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Dihydrofolate reductase Chains: A, B, C, D, E, F, G
Molecule details ›
Chains: A, B, C, D, E, F, G
Length: 171 amino acids
Theoretical weight: 18.65 KDa
Source organism: Mycobacteroides abscessus ATCC 19977
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: B1MD46 (Residues: 1-163; Coverage: 100%)
Gene name: MAB_3090c
Sequence domains: Dihydrofolate reductase

Ligands and Environments


Cofactor: Ligand NAP 7 x NAP
3 bound ligands:
Ligand MMV 7 x MMV
Ligand CA 4 x CA
Ligand EDO 6 x EDO
No modified residues

Experiments and Validation Details

wwPDB Validation report is not available for this entry.
X-ray source: APS BEAMLINE 21-ID-F
Spacegroup: P21
Unit cell:
a: 75.63Å b: 62.49Å c: 124.55Å
α: 90° β: 94.67° γ: 90°
R-values:
R R work R free
0.167 0.166 0.207
Expression system: Escherichia coli BL21(DE3)

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Experimental raw data

Links to raw experimental data available for this entry are listed below

Diffraction data related to PDB entry 7k6c found at the Integrated Resource for Reproducibility in Macromolecular Crystallography (IRRMC)

Data DOI: 10.18430/m37k6c
Datasets: 1
Total size: 1.42Gb
Protein diffraction thumbnail