Structure of PDB 4g5y Chain A Binding Site BS02
Receptor Information
>4g5y Chain A (length=286) Species:
1773
(Mycobacterium tuberculosis) [
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PAFHPGELNVYSAPGDVADVSRALRLTGRRVMLVPTMGALHEGHLALVRA
AKRVPGSVVVVSIFVNPMQFGAGGDLDAYPRTPDDDLAQLRAEGVEIAFT
PTTAAMYPDGLRTTVQPGPLAAELEGGPRPTHFAGVLTVVLKLLQIVRPD
RVFFGEKDYQQLVLIRQLVADFNLDVAVVGVPTVREADGLAMSSRNRYLD
PAQRAAAVALSAALTAAAHAATAGAQAALDAARAVLDAAPGVAVDYLELR
DIGLGPMPLNGSGRLLVAARLGTTRLLDNIAIEIGT
Ligand information
Ligand ID
0OC
InChI
InChI=1S/C6H9NO2S2/c1-7(2)11(8,9)6-3-4-10-5-6/h3-5H,1-2H3
InChIKey
ULWLGURUKSRLMX-UHFFFAOYSA-N
SMILES
Software
SMILES
OpenEye OEToolkits 1.7.6
CN(C)S(=O)(=O)c1ccsc1
CACTVS 3.370
CN(C)[S](=O)(=O)c1cscc1
ACDLabs 12.01
O=S(=O)(N(C)C)c1ccsc1
Formula
C6 H9 N O2 S2
Name
N,N-dimethylthiophene-3-sulfonamide
ChEMBL
DrugBank
ZINC
ZINC000013466587
PDB chain
4g5y Chain A Residue 403 [
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Receptor-Ligand Complex Structure
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PDB
4g5y
Integrated biophysical approach to fragment screening and validation for fragment-based lead discovery.
Resolution
1.8 Å
Binding residue
(original residue number in PDB)
P38 T39 M40 F67 N69 Q72 V142
Binding residue
(residue number reindexed from 1)
P35 T36 M37 F64 N66 Q69 V139
Annotation score
1
Binding affinity
MOAD
: Kd=1.69mM
PDBbind-CN
: -logKd/Ki=2.77,Kd=1.7mM
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 D85 D86 Q89 K157 S193 S194 R195
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
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Molecular Function
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Biological Process
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Cellular Component
External links
PDB
RCSB:4g5y
,
PDBe:4g5y
,
PDBj:4g5y
PDBsum
4g5y
PubMed
23872845
UniProt
P9WIL5
|PANC_MYCTU Pantothenate synthetase (Gene Name=panC)
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