Structure of PDB 6nne Chain B Binding Site BS01

Receptor Information

>6nne Chain B (length=159) Species: 419947 (Mycobacterium tuberculosis H37Ra)

MVGLIWAQATSGVIGRGGDIPWRLPEDQAHFREITMGHTIVMGRRTWDSL
PAKVRPLPGRRNVVLSRQADFMASGAEVVGSLEEALTSPETWVIGGGQVY
ALALPYATRCEVTEVDIGLPREAGDALAPVLDETWRGETGEWRFSRSGLR
YRLYSYHRS

Ligand information

• Ligand ID: CO
• InChI: InChI=1S/Co/q+2
• InChIKey: XLJKHNWPARRRJB-UHFFFAOYSA-N
• SMILES:
  ACDLabs 10.04
  OpenEye OEToolkits 1.5.0: [Co+2]
  CACTVS 3.341: [Co++]
• Formula: Co
• Name: COBALT (II) ION
• DrugBank: DB14205
• PDB chain: 6nne Chain B Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6nne Crystal structures of the closed form of Mycobacterium tuberculosis dihydrofolate reductase in complex with dihydrofolate and antifolates.
• Resolution: 1.595 Å
• Binding residue (original residue number in PDB): H38 E90
• Binding residue (residue number reindexed from 1): H38 E90
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): I5 I20 W22 D27 Q28 F31 L57 T91 T113
• Catalytic site (residue number reindexed from 1): I5 I20 W22 D27 Q28 F31 L57 T91 T113
• Enzyme Commision number: 1.5.1.3: dihydrofolate reductase.

Gene Ontology

Molecular Function

• GO:0000166 nucleotide binding
• GO:0004146 dihydrofolate reductase activity
• GO:0016491 oxidoreductase activity
• GO:0050661 NADP binding

Biological Process

• GO:0006730 one-carbon metabolic process
• GO:0046452 dihydrofolate metabolic process
• GO:0046654 tetrahydrofolate biosynthetic process
• GO:0046655 folic acid metabolic process

Cellular Component

• GO:0005829 cytosol

External links

• PDB: RCSB:6nne, PDBe:6nne, PDBj:6nne
• PDBsum: 6nne
• PubMed: 31282477
• UniProt: A5U6B6