Structure of PDB 6vv6 Chain A Binding Site BS01

Receptor Information

>6vv6 Chain A (length=159) Species: 83332 (Mycobacterium tuberculosis H37Rv)

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: 6vv6 Chain A Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6vv6 Using a Fragment-Based Approach to Identify Alternative Chemical Scaffolds Targeting Dihydrofolate Reductase fromMycobacterium tuberculosis.
• Resolution: 2.235 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: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:6vv6, PDBe:6vv6, PDBj:6vv6
• PDBsum: 6vv6
• PubMed: 32603583
• UniProt: P9WNX1|DYR_MYCTU Dihydrofolate reductase (Gene Name=folA)