Structure of PDB 3qv8 Chain D Binding Site BS01

Receptor Information
>3qv8 Chain D (length=492) Species: 5665 (Leishmania mexicana) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SQLAHNLTLSIFDPVANYRAARIICTIGPSTQSVEALKGLIQSGMSVARM
NFSHGSHEYHQTTINNVRQAAAELGVNIAIALDTKGPEIRTGQFVGGDAV
MERGATCYVTTDPAFADKGTKDKFYIDYQNLSKVVRPGNYIYIDDGILIL
QVQSHEDEQTLECTVTNSHTISDRRGVNLPGCDVDLPAVSAKDRVDLQFG
VEQGVDMIFASFIRSAEQVGDVRKALGPKGRDIMIICKIENHQGVQNIDS
IIEESDGIMVARGDLGVEIPAEKVVVAQKILISKCNVAGKPVICATQMLE
SMTYNPRPTRAEVSDVANAVFNGADCVMLSGETAKGKYPNEVVQYMARIC
LEAQSALNEYVFFNSIKKLQHIPMSADEAVCSSAVNSVYETKAKAMVVLS
NTGRSARLVAKYRPNCPIVCVTTRLQTCRQLNITQGVESVFFDADKLGHD
EGKEHRVAAGVEFAKSKGYVQTGDYCVVIHADANQTRILLVE
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 D 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)		N51 H54 G331 A334
Binding residue
(residue number reindexed from 1)		N51 H54 G331 A334
Annotation score1
Enzymatic activity
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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