Structure of PDB 3qv8 Chain A Binding Site BS01

Receptor Information
>3qv8 Chain A (length=396) Species: 5665 (Leishmania mexicana) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SQLAHNLTLSIFDPVANYRAARIICTIGPSTQSVEALKGLIQSGMSVARM
NFSHGSHEYHQTTINNVRQAAAELGVNIAIALDTKGPDVDLPAVSAKDRV
DLQFGVEQGVDMIFASFIRSAEQVGDVRKALGPKGRDIMIICKIENHQGV
QNIDSIIEESDGIMVARGDLGVEIPAEKVVVAQKILISKCNVAGKPVICA
TQMLESMTYNPRPTRAEVSDVANAVFNGADCVMLSGETAKGKYPNEVVQY
MARICLEAQSALNEYVFFNSIKKLQHIPMSADEAVCSSAVNSVYETKAKA
MVVLSNTGRSARLVAKYRPNCPIVCVTTRLQTCRQLNITQGVESVFFDAD
KLGHDEGKEHRVAAGVEFAKSKGYVQTGDYCVVIHAANQTRILLVE
Ligand information
Ligand IDS62
InChIInChI=1S/C7H5NO6S3/c9-16(10,11)4-1-2-6-5(3-4)8-7(15-6)17(12,13)14/h1-3H,(H,9,10,11)(H,12,13,14)
InChIKeyLPQVEXUZOUXFTH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=S(=O)(O)c1cc2nc(sc2cc1)S(=O)(=O)O
OpenEye OEToolkits 1.7.0c1cc2c(cc1S(=O)(=O)O)nc(s2)S(=O)(=O)O
CACTVS 3.370O[S](=O)(=O)c1ccc2sc(nc2c1)[S](O)(=O)=O
FormulaC7 H5 N O6 S3
Name1,3-benzothiazole-2,5-disulfonic acid
ChEMBL
DrugBank
ZINCZINC000001714720
PDB chain3qv8 Chain A Residue 499 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3qv8 The trypanocidal drug suramin and other trypan blue mimetics are inhibitors of pyruvate kinases and bind to the adenosine site.
Resolution2.45 Å
Binding residue
(original residue number in PDB)		T26 P29 N51 G331
Binding residue
(residue number reindexed from 1)		T26 P29 N51 G236
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) R49 K238 T296
Catalytic site (residue number reindexed from 1) R49 K143 T201
Enzyme Commision number 2.7.1.40: pyruvate kinase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0003824 catalytic activity
GO:0004743 pyruvate kinase activity
GO:0005524 ATP binding
GO:0016301 kinase activity
GO:0030955 potassium ion binding
GO:0046872 metal ion binding
Biological Process
GO:0006096 glycolytic process
GO:0016310 phosphorylation
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3qv8, PDBe:3qv8, PDBj:3qv8
PDBsum3qv8
PubMed21733839
UniProtQ27686|KPYK_LEIME Pyruvate kinase (Gene Name=PYK)

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