Structure of PDB 6vs5 Chain A

Receptor sequence

>6vs5A (length=159) Species: 1773 (Mycobacterium tuberculosis)

MVGLIWAQATSGVIGRGGDIPWRLPEDQAHFREITMGHTIVMGRRTWDSL
PAKVRPLPGRRNVVLSRQADFMASGAEVVGSLEEALTSPETWVIGGGQVY
ALALPYATRCEVTEVDIGLPREAGDALAPVLDETWRGETGEWRFSRSGLR
YRLYSYHRS

3D structure

• PDB: 6vs5 Using a Fragment-Based Approach to Identify Alternative Chemical Scaffolds Targeting Dihydrofolate Reductase fromMycobacterium tuberculosis.
• Chain: A
• Resolution: 1.758 Å

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.

Interaction with ligand

Site #	Ligand	Ligand chain	Binding residues on receptor (original residue number in PDB)	Binding residues on receptor (residue number reindexed from 1)	Binding affinity
BS01	9FH	A	I20 R23 L24 Q28 F31	I20 R23 L24 Q28 F31	MOAD: Kd=641uM
BS02	9FH	A	Q28 F31 R60	Q28 F31 R60	MOAD: Kd=641uM
BS03	NDP	A	W6 A7 I14 G18 D19 I20 G43 R44 R45 T46 L65 S66 R67 G80 I94 G96 G97 Q98 V99 L102	W6 A7 I14 G18 D19 I20 G43 R44 R45 T46 L65 S66 R67 G80 I94 G96 G97 Q98 V99 L102

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:6vs5, PDBe:6vs5, PDBj:6vs5
• PDBsum: 6vs5
• PubMed: 32603583
• UniProt: P9WNX1|DYR_MYCTU Dihydrofolate reductase (Gene Name=folA)