Structure of PDB 6s7u Chain C Binding Site BS01

Receptor Information
>6s7u 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 IDKZK
InChIInChI=1S/C23H27N3O4S/c1-30-22-11-10-18(31(28,29)26-12-6-2-3-7-13-26)15-21(22)25-23(27)14-17-16-24-20-9-5-4-8-19(17)20/h4-5,8-11,15-16,24H,2-3,6-7,12-14H2,1H3,(H,25,27)
InChIKeyWUSKETSOXMZDPT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7COc1ccc(cc1NC(=O)Cc2c[nH]c3c2cccc3)S(=O)(=O)N4CCCCCC4
CACTVS 3.385COc1ccc(cc1NC(=O)Cc2c[nH]c3ccccc23)[S](=O)(=O)N4CCCCCC4
FormulaC23 H27 N3 O4 S
Name~{N}-[5-(azepan-1-ylsulfonyl)-2-methoxy-phenyl]-2-(1~{H}-indol-3-yl)ethanamide
ChEMBLCHEMBL4591066
DrugBank
ZINCZINC000016097357
PDB chain6s7u Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6s7u Targeting of Fumarate Hydratase fromMycobacterium tuberculosisUsing Allosteric Inhibitors with a Dimeric-Binding Mode.
Resolution1.48 Å
Binding residue
(original residue number in PDB)		H397 R400 L401 R432
Binding residue
(residue number reindexed from 1)		H379 R382 L383 R414
Annotation score1
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:6s7u, PDBe:6s7u, PDBj:6s7u
PDBsum6s7u
PubMed31517489
UniProtP9WN93|FUMC_MYCTU Fumarate hydratase class II (Gene Name=fumC)

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