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Structure of PDB 6s7s Chain A Binding Site BS01

Receptor Information >6s7s Chain A (length=450) 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 QLPDLGKVNPVLPEAVTQVAAQVIGNDAAIAWGGANGAFELNVYIPMMAR NILESFKLLTNVSRLFAQRCIAGLTANVEHLRRLAESSPSIVTPLNSAIG YEEAAAVAKQALKERKTIRQTVIDRGLIGDRLSIEDLDRRLDVLAMAKAE

Ligand information Ligand ID KZ8 InChI InChI=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) InChIKey XJTPZDXOGCHWMM-UHFFFAOYSA-N SMILES Software SMILES CACTVS 3.385 COc1ccc(cc1NC(=O)CC2=NNC(=O)c3ccccc23)[S](=O)(=O)Nc4ccccc4 OpenEye OEToolkits 2.0.7 COc1ccc(cc1NC(=O)CC2=NNC(=O)c3c2cccc3)S(=O)(=O)Nc4ccccc4 Formula C23 H20 N4 O5 S Name ~{N}-[2-methoxy-5-(phenylsulfamoyl)phenyl]-2-(4-oxidanylidene-3~{H}-phthalazin-1-yl)ethanamide ChEMBL CHEMBL4451424 DrugBank ZINC PDB chain 6s7s Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure Global view Local view Structure 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] PDB 6s7s Targeting of Fumarate Hydratase fromMycobacterium tuberculosisUsing Allosteric Inhibitors with a Dimeric-Binding Mode. Resolution 1.7 Å Binding residue (original residue number in PDB) L303 T304 L429 R432 Binding residue (residue number reindexed from 1) L294 T295 L412 R415 Annotation score 1 Binding affinity MOAD: 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

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