Structure of PDB 6s88 Chain A Binding Site BS02

Receptor Information
>6s88 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 IDL0K
InChIInChI=1S/C27H26N4O5S/c1-36-25-11-10-20(37(34,35)31-14-12-18-6-2-3-7-19(18)13-15-31)16-24(25)28-26(32)17-23-21-8-4-5-9-22(21)27(33)30-29-23/h2-11,16H,12-15,17H2,1H3,(H,28,32)(H,30,33)
InChIKeyQNCBSZJYYJGVGP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1ccc(cc1NC(=O)CC2=NNC(=O)c3ccccc23)[S](=O)(=O)N4CCc5ccccc5CC4
OpenEye OEToolkits 2.0.7COc1ccc(cc1NC(=O)CC2=NNC(=O)c3c2cccc3)S(=O)(=O)N4CCc5ccccc5CC4
FormulaC27 H26 N4 O5 S
Name~{N}-[2-methoxy-5-(1,2,4,5-tetrahydro-3-benzazepin-3-ylsulfonyl)phenyl]-2-(4-oxidanylidene-3~{H}-phthalazin-1-yl)ethanamide
ChEMBLCHEMBL4451178
DrugBank
ZINC
PDB chain6s88 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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PDB6s88 Targeting of Fumarate Hydratase fromMycobacterium tuberculosisUsing Allosteric Inhibitors with a Dimeric-Binding Mode.
Resolution1.59 Å
Binding residue
(original residue number in PDB)		A307 H397 L401 R432
Binding residue
(residue number reindexed from 1)		A298 H380 L384 R415
Annotation score1
Binding affinityMOAD: ic50=0.67uM
PDBbind-CN: -logKd/Ki=6.17,IC50=0.67uM
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:6s88, PDBe:6s88, PDBj:6s88
PDBsum6s88
PubMed31517489
UniProtP9WN93|FUMC_MYCTU Fumarate hydratase class II (Gene Name=fumC)

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