Structure of PDB 6s7s Chain C Binding Site BS02

Receptor Information
>6s7s Chain C (length=451) 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
QLPDLPGKVNPVLPEAVTQVAAQVIGNDAAIAWGGANGAFELNVYIPMMA
RNILESFKLLTNVSRLFAQRCIAGLTANVEHLRRLAESSPSIVTPLNSAI
GYEEAAAVAKQALKERKTIRQTVIDRGLIGDRLSIEDLDRRLDVLAMAKA
E
Ligand information
Ligand IDKZ8
InChIInChI=1S/C23H20N4O5S/c1-32-21-12-11-16(33(30,31)27-15-7-3-2-4-8-15)13-20(21)24-22(28)14-19-17-9-5-6-10-18(17)23(29)26-25-19/h2-13,27H,14H2,1H3,(H,24,28)(H,26,29)
InChIKeyXJTPZDXOGCHWMM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1ccc(cc1NC(=O)CC2=NNC(=O)c3ccccc23)[S](=O)(=O)Nc4ccccc4
OpenEye OEToolkits 2.0.7COc1ccc(cc1NC(=O)CC2=NNC(=O)c3c2cccc3)S(=O)(=O)Nc4ccccc4
FormulaC23 H20 N4 O5 S
Name~{N}-[2-methoxy-5-(phenylsulfamoyl)phenyl]-2-(4-oxidanylidene-3~{H}-phthalazin-1-yl)ethanamide
ChEMBLCHEMBL4451424
DrugBank
ZINC
PDB chain6s7s Chain C Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6s7s Targeting of Fumarate Hydratase fromMycobacterium tuberculosisUsing Allosteric Inhibitors with a Dimeric-Binding Mode.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		L303 T304 L429 R432
Binding residue
(residue number reindexed from 1)		L294 T295 L413 R416
Annotation score1
Binding affinityMOAD: ic50=17uM
PDBbind-CN: -logKd/Ki=4.77,IC50=17uM
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:6s7s, PDBe:6s7s, PDBj:6s7s
PDBsum6s7s
PubMed31517489
UniProtP9WN93|FUMC_MYCTU Fumarate hydratase class II (Gene Name=fumC)

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