Structure of PDB 6s43 Chain C Binding Site BS01

Receptor Information
>6s43 Chain C (length=449) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YRIEHDTMGEVRVPAKALWRAQTQRAVENFPISGRGLERTQIRALGLLKG
ACAQVNSDLGLLAPEKADAIIAAAAEIADGQHDDQFPIDVFQTGSGTSSN
MNTNEVIASIAAKGGVTLHPNDDVNMSQSSNDTFPTATHIAATEAAVAHL
IPALQQLHDALAAKALDWHTVVKSGRTHLMDAVPVTLGQEFSGYARQIEA
GIERVRACLPRLGELAIGGTAVGTGLNAPDDFGVRVVAVLVAQTGLSELR
TAANSFEAQAARDGLVEASGALRTIAVSLTKIANDIRWMGSGPLTGLAEI
QLPDLKVNPVLPEAVTQVAAQVIGNDAAIAWGGANGAFELNVYIPMMARN
ILESFKLLTNVSRLFAQRCIAGLTANVEHLRRLAESSPSIVTPLNSAIGY
EEAAAVAKQALKERKTIRQTVIDRGLIGDRLSIEDLDRRLDVLAMAKAE
Ligand information
Ligand IDKUE
InChIInChI=1S/C24H28N4O5S/c1-33-22-12-11-17(34(31,32)28-13-7-3-2-4-8-14-28)15-21(22)25-23(29)16-20-18-9-5-6-10-19(18)24(30)27-26-20/h5-6,9-12,15H,2-4,7-8,13-14,16H2,1H3,(H,25,29)(H,27,30)
InChIKeyZQSQGRGBMUBDMZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7COc1ccc(cc1NC(=O)CC2=NNC(=O)c3c2cccc3)S(=O)(=O)N4CCCCCCC4
CACTVS 3.385COc1ccc(cc1NC(=O)CC2=NNC(=O)c3ccccc23)[S](=O)(=O)N4CCCCCCC4
FormulaC24 H28 N4 O5 S
Name~{N}-[5-(azocan-1-ylsulfonyl)-2-methoxy-phenyl]-2-(4-oxidanylidene-3~{H}-phthalazin-1-yl)ethanamide
ChEMBLCHEMBL4529904
DrugBank
ZINC
PDB chain6s43 Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6s43 Targeting of Fumarate Hydratase fromMycobacterium tuberculosisUsing Allosteric Inhibitors with a Dimeric-Binding Mode.
Resolution1.42 Å
Binding residue
(original residue number in PDB)		A307 H397 R400 L401 R432
Binding residue
(residue number reindexed from 1)		A298 H379 R382 L383 R414
Annotation score1
Binding affinityMOAD: ic50=4uM
PDBbind-CN: -logKd/Ki=5.40,IC50=4.0uM
Enzymatic activity
Enzyme Commision number 4.2.1.2: fumarate hydratase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004333 fumarate hydratase activity
GO:0016829 lyase activity
Biological Process
GO:0006099 tricarboxylic acid cycle
GO:0006106 fumarate metabolic process
Cellular Component
GO:0005576 extracellular region
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0005886 plasma membrane
GO:0009274 peptidoglycan-based cell wall

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:6s43, PDBe:6s43, PDBj:6s43
PDBsum6s43
PubMed31517489
UniProtP9WN93|FUMC_MYCTU Fumarate hydratase class II (Gene Name=fumC)

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