Structure of PDB 4efk Chain A Binding Site BS01

Receptor Information
>4efk Chain A (length=280) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PAFHPGELNVYSAPGDVADVSRALRLTGRRVMLVPTMGALHEGHLALVRA
AKRVPGSVVVVSIFVNPMQFAYPRTPDDDLAQLRAEGVEIAFTPTTAAMY
PDGLRTTVQPGPLAAELEGGPRPTHFAGVLTVVLKLLQIVRPDRVFFGEK
DYQQLVLIRQLVADFNLDVAVVGVPTVREADGLAMSSRNRYLDPAQRAAA
VALSAALTAAAHAATAGAQAALDAARAVLDAAPGVAVDYLELRDIGLGPL
NGSGRLLVAARLGTTRLLDNIAIEIGTFAG
Ligand information
Ligand ID0OC
InChIInChI=1S/C6H9NO2S2/c1-7(2)11(8,9)6-3-4-10-5-6/h3-5H,1-2H3
InChIKeyULWLGURUKSRLMX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CN(C)S(=O)(=O)c1ccsc1
CACTVS 3.370CN(C)[S](=O)(=O)c1cscc1
ACDLabs 12.01O=S(=O)(N(C)C)c1ccsc1
FormulaC6 H9 N O2 S2
NameN,N-dimethylthiophene-3-sulfonamide
ChEMBL
DrugBank
ZINCZINC000013466587
PDB chain4efk Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB4efk Integrated biophysical approach to fragment screening and validation for fragment-based lead discovery.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		P38 M40 F67 V142 V143 Q164
Binding residue
(residue number reindexed from 1)		P35 M37 F64 V132 V133 Q154
Annotation score1
Binding affinityMOAD: Kd=3.18mM
PDBbind-CN: -logKd/Ki=2.49,Kd=3.2mM
Enzymatic activity
Catalytic site (original residue number in PDB) M40 H44 H47 D88 D89 Q92 K160 S196 S197 R198
Catalytic site (residue number reindexed from 1) M37 H41 H44 D78 D79 Q82 K150 S186 S187 R188
Enzyme Commision number 6.3.2.1: pantoate--beta-alanine ligase (AMP-forming).
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0004592 pantoate-beta-alanine ligase activity
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0016874 ligase activity
GO:0030145 manganese ion binding
GO:0046872 metal ion binding
Biological Process
GO:0015940 pantothenate biosynthetic process
GO:0019482 beta-alanine metabolic process
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4efk, PDBe:4efk, PDBj:4efk
PDBsum4efk
PubMed23872845
UniProtP9WIL5|PANC_MYCTU Pantothenate synthetase (Gene Name=panC)

[Back to BioLiP]