Structure of PDB 6s7w Chain A Binding Site BS01

Receptor Information
>6s7w 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 IDKZT
InChIInChI=1S/C24H27N3O4S/c1-31-23-11-10-19(32(29,30)27-14-6-2-3-7-15-27)17-22(23)26-24(28)16-18-12-13-25-21-9-5-4-8-20(18)21/h4-5,8-13,17H,2-3,6-7,14-16H2,1H3,(H,26,28)
InChIKeyNMFIWQRACOVPFY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7COc1ccc(cc1NC(=O)Cc2ccnc3c2cccc3)S(=O)(=O)N4CCCCCC4
CACTVS 3.385COc1ccc(cc1NC(=O)Cc2ccnc3ccccc23)[S](=O)(=O)N4CCCCCC4
FormulaC24 H27 N3 O4 S
Name~{N}-[5-(azepan-1-ylsulfonyl)-2-methoxy-phenyl]-2-quinolin-4-yl-ethanamide
ChEMBLCHEMBL4549287
DrugBank
ZINC
PDB chain6s7w 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

[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]
PDB6s7w Targeting of Fumarate Hydratase fromMycobacterium tuberculosisUsing Allosteric Inhibitors with a Dimeric-Binding Mode.
Resolution1.44 Å
Binding residue
(original residue number in PDB)		A307 H397 R400 L401 R432
Binding residue
(residue number reindexed from 1)		A298 H380 R383 L384 R415
Annotation score1
Binding affinityMOAD: ic50=4.1uM
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:6s7w, PDBe:6s7w, PDBj:6s7w
PDBsum6s7w
PubMed31517489
UniProtP9WN93|FUMC_MYCTU Fumarate hydratase class II (Gene Name=fumC)

[Back to BioLiP]