Structure of PDB 8cop Chain B Binding Site BS03

Receptor Information

>8cop Chain B (length=159) Species: 1773 (Mycobacterium tuberculosis)

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: 8cop Chain B Residue 204

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8cop Expansion of a series of pyrimidine derivatives utilising fragment-based merging showcasing anleads to increased affinity with to Mycobacterium tuberculosis dihydrofolate reductase
• Resolution: 1.8 Å
• Binding residue (original residue number in PDB): H38 E90
• Binding residue (residue number reindexed from 1): H38 E90
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 1.5.1.3: dihydrofolate reductase.

Gene Ontology

Molecular Function

• GO:0004146 dihydrofolate reductase activity
• GO:0016491 oxidoreductase activity
• GO:0050661 NADP binding
• GO:0070401 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:8cop, PDBe:8cop, PDBj:8cop
• PDBsum: 8cop
• UniProt: P9WNX1|DYR_MYCTU Dihydrofolate reductase (Gene Name=folA)