Structure of PDB 5f91 Chain C Binding Site BS01

Receptor Information
>5f91 Chain C (length=448) Species: 83331 (Mycobacterium tuberculosis CDC1551) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NYRIEHDTMGEVRVPAKALWRAQTQRAVENFPISGRGLERTQIRALGLLK
GACAQVNSDLGLLAPEKADAIIAAAAEIADGQHDDQFPIDVFQTGSGTSS
NMNTNEVIASIAAKGGVTLHPNDDVNMSQSSNDTFPTATHIAATEAAVAH
LIPALQQLHDALAAKALDWHTVVKSGRTHLMDAVPVTLGQEFSGYARQIE
AGIERVRACLPRLGELAIGGTAVGTGLNAPDDFGVRVVAVLVAQTGLSEL
RTAANSFEAQAARDGLVEASGALRTIAVSLTKIANDIRWMGSGPLTGLAE
IQLPDLVNPVLPEAVTQVAAQVIGNDAAIAWGGANGAFELNVYIPMMARN
ILESFKLLTNVSRLFAQRCIAGLTANVEHLRRLAESSPSIVTPLNSAIGY
EEAAAVAKQALKERKTIRQTVIDRGLIGDRLSIEDLDRRLDVLAMAKA
Ligand information
Ligand ID5WJ
InChIInChI=1S/C23H26N4O5S/c1-32-21-11-10-16(33(30,31)27-12-6-2-3-7-13-27)14-20(21)24-22(28)15-19-17-8-4-5-9-18(17)23(29)26-25-19/h4-5,8-11,14H,2-3,6-7,12-13,15H2,1H3,(H,24,28)(H,26,29)
InChIKeyVAOCQWVGHHYUHT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4COc1ccc(cc1NC(=O)CC2=NNC(=O)c3c2cccc3)S(=O)(=O)N4CCCCCC4
CACTVS 3.385COc1ccc(cc1NC(=O)CC2=NNC(=O)c3ccccc23)[S](=O)(=O)N4CCCCCC4
FormulaC23 H26 N4 O5 S
Name~{N}-[5-(azepan-1-ylsulfonyl)-2-methoxy-phenyl]-2-(4-oxidanylidene-3~{H}-phthalazin-1-yl)ethanamide
ChEMBLCHEMBL1355769
DrugBank
ZINCZINC000009712829
PDB chain5f91 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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PDB5f91 Selective small molecule inhibitor of the Mycobacterium tuberculosis fumarate hydratase reveals an allosteric regulatory site.
Resolution1.998 Å
Binding residue
(original residue number in PDB)		A307 H397 R400 L401 R432
Binding residue
(residue number reindexed from 1)		A299 H379 R382 L383 R414
Annotation score1
Binding affinityMOAD: Ki=3.2uM
PDBbind-CN: -logKd/Ki=5.20,Ki=6.3uM
Enzymatic activity
Catalytic site (original residue number in PDB) T186 H187 E331
Catalytic site (residue number reindexed from 1) T178 H179 E313
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:5f91, PDBe:5f91, PDBj:5f91
PDBsum5f91
PubMed27325754
UniProtP9WN93|FUMC_MYCTU Fumarate hydratase class II (Gene Name=fumC)

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