Structure of PDB 6vs9 Chain B Binding Site BS01

Receptor Information
>6vs9 Chain B (length=159) Species: 419947 (Mycobacterium tuberculosis H37Ra) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MVGLIWAQATSGVIGRGGDIPWRLPEDQAHFREITMGHTIVMGRRTWDSL
PAKVRPLPGRRNVVLSRQADFMASGAEVVGSLEEALTSPETWVIGGGQVY
ALALPYATRCEVTEVDIGLPREAGDALAPVLDETWRGETGEWRFSRSGLR
YRLYSYHRS
Ligand information
Ligand IDRK4
InChIInChI=1S/C13H17NO2/c15-13(16)12-6-4-5-11(9-12)10-14-7-2-1-3-8-14/h4-6,9H,1-3,7-8,10H2,(H,15,16)
InChIKeyUIXWGRXBYZGOQK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC(=O)c1cccc(CN2CCCCC2)c1
OpenEye OEToolkits 2.0.7c1cc(cc(c1)C(=O)O)CN2CCCCC2
ACDLabs 12.01C1CCN(CC1)Cc2cccc(C(=O)O)c2
FormulaC13 H17 N O2
Name3-[(piperidin-1-yl)methyl]benzoic acid
ChEMBLCHEMBL1496013
DrugBank
ZINCZINC000003953890
PDB chain6vs9 Chain B Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6vs9 Using a Fragment-Based Approach to Identify Alternative Chemical Scaffolds Targeting Dihydrofolate Reductase fromMycobacterium tuberculosis.
Resolution1.842 Å
Binding residue
(original residue number in PDB)		F31 R32 V54 L57 R60
Binding residue
(residue number reindexed from 1)		F31 R32 V54 L57 R60
Annotation score1
Binding affinityMOAD: Kd=3.2mM
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6vs9, PDBe:6vs9, PDBj:6vs9
PDBsum6vs9
PubMed32603583
UniProtA5U6B6

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