Structure of PDB 3qv7 Chain B Binding Site BS02

Receptor Information
>3qv7 Chain B (length=400) Species: 5665 (Leishmania mexicana) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SQLAHNLTLSIFDPVANYRAARIICTIGPSTQSVEALKGLIQSGMSVARM
NFSHGSHEYHQTTINNVRQAAAELGVNIAIALDTKGPLPAVSAKDRVDLQ
FGVEQGVDMIFASFIRSAEQVGDVRKALGPKGRDIMIICKIENHQGVQNI
DSIIEESDGIMVARGDLGVEIPAEKVVVAQKILISKCNVAGKPVICATQM
LESMTYNPRPTRAEVSDVANAVFNGADCVMLSGETAKGKYPNEVVQYMAR
ICLEAQSALNEYVFFNSIKKLQHIPMSADEAVCSSAVNSVYETKAKAMVV
LSNTGRSARLVAKYRPNCPIVCVTTRLQTCRQLNITQGVESVFFDADKLG
HDEGKEHRVAAGVEFAKSKGYVQTGDYCVVIHADHKVKGYANQTRILLVE
Ligand information
Ligand IDQV8
InChIInChI=1S/C20H13NO5S/c22-19-14-8-4-5-9-15(14)20(23)18-16(19)10-13(27(24,25)26)11-17(18)21-12-6-2-1-3-7-12/h1-11,21H,(H,24,25,26)
InChIKeyAAKZMFOUEBXRTE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370O[S](=O)(=O)c1cc(Nc2ccccc2)c3C(=O)c4ccccc4C(=O)c3c1
OpenEye OEToolkits 1.7.0c1ccc(cc1)Nc2cc(cc3c2C(=O)c4ccccc4C3=O)S(=O)(=O)O
ACDLabs 12.01O=S(=O)(O)c3cc2C(=O)c1ccccc1C(=O)c2c(c3)Nc4ccccc4
FormulaC20 H13 N O5 S
Name9,10-dioxo-4-(phenylamino)-9,10-dihydroanthracene-2-sulfonic acid;
Acid blue 25
ChEMBL
DrugBank
ZINCZINC000066166427
PDB chain3qv7 Chain B Residue 500 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3qv7 The trypanocidal drug suramin and other trypan blue mimetics are inhibitors of pyruvate kinases and bind to the adenosine site.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		R231 D232 R424
Binding residue
(residue number reindexed from 1)		R133 D134 R326
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) R49 K238 T296
Catalytic site (residue number reindexed from 1) R49 K140 T198
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:3qv7, PDBe:3qv7, PDBj:3qv7
PDBsum3qv7
PubMed21733839
UniProtQ27686|KPYK_LEIME Pyruvate kinase (Gene Name=PYK)

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