Structure of PDB 6s7z Chain C Binding Site BS02

Receptor Information
>6s7z 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 IDKZN
InChIInChI=1S/C26H24N4O5S/c1-35-24-11-10-19(36(33,34)30-13-12-17-6-2-3-7-18(17)16-30)14-23(24)27-25(31)15-22-20-8-4-5-9-21(20)26(32)29-28-22/h2-11,14H,12-13,15-16H2,1H3,(H,27,31)(H,29,32)
InChIKeyOBCUZJPWFQZKTN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1ccc(cc1NC(=O)CC2=NNC(=O)c3ccccc23)[S](=O)(=O)N4CCc5ccccc5C4
OpenEye OEToolkits 2.0.7COc1ccc(cc1NC(=O)CC2=NNC(=O)c3c2cccc3)S(=O)(=O)N4CCc5ccccc5C4
FormulaC26 H24 N4 O5 S
Name~{N}-[5-(3,4-dihydro-1~{H}-isoquinolin-2-ylsulfonyl)-2-methoxy-phenyl]-2-(4-oxidanylidene-3~{H}-phthalazin-1-yl)ethanamide
ChEMBLCHEMBL4462271
DrugBank
ZINC
PDB chain6s7z Chain C 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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PDB6s7z Targeting of Fumarate Hydratase fromMycobacterium tuberculosisUsing Allosteric Inhibitors with a Dimeric-Binding Mode.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		L303 T304 L429 R432
Binding residue
(residue number reindexed from 1)		L294 T295 L411 R414
Annotation score1
Binding affinityMOAD: ic50=2.2uM
PDBbind-CN: -logKd/Ki=5.66,IC50=2.2uM
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:6s7z, PDBe:6s7z, PDBj:6s7z
PDBsum6s7z
PubMed31517489
UniProtP9WN93|FUMC_MYCTU Fumarate hydratase class II (Gene Name=fumC)

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