Structure of PDB 3srk Chain B Binding Site BS01

Receptor Information
>3srk Chain B (length=405) Species: 5665 (Leishmania mexicana) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MSQLAHNLTLSIFDPVANYRAARIICTIGPSTQSVEALKGLIQSGMSVAR
MNFSHGSHEYHQTTINNVRQAAAELGVNIAIALDTKGPEVNLPGCDVDLP
AVSAKDRVDLQFGVEQGVDMIFASFIRSAEQVGDVRKALGPKGRDIMIIC
KIENHQGVQNIDSIIEESDGIMVARGDLGVEIPAEKVVVAQKILISKCNV
AGKPVICATQMLESMTYNPRPTRAEVSDVANAVFNGADCVMLSGETAKGK
YPNEVVQYMARICLEAQSALNEYVFFNSIKKLQHIPMSADEAVCSSAVNS
VYETKAKAMVVLSNTGRSARLVAKYRPNCPIVCVTTRLQTCRQLNITQGV
ESVFFDADKLGHDEGKEHRVAAGVEFAKSKGYVQTGDYCVVIHAYANQTR
ILLVE
Ligand information
Ligand IDLSA
InChIInChI=1S/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9)
InChIKeyCVHZOJJKTDOEJC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc2c(c1)C(=O)NS2(=O)=O
ACDLabs 10.04O=C2c1ccccc1S(=O)(=O)N2
CACTVS 3.341O=C1N[S](=O)(=O)c2ccccc12
FormulaC7 H5 N O3 S
Name1,2-BENZISOTHIAZOL-3(2H)-ONE 1,1-DIOXIDE;
SACCHARIN
ChEMBLCHEMBL310671
DrugBankDB12418
ZINCZINC000002560357
PDB chain3srk 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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PDB3srk A new class of suicide inhibitor blocks nucleotide binding to pyruvate kinase
Resolution2.65 Å
Binding residue
(original residue number in PDB)		H54 G55 Y59 K335
Binding residue
(residue number reindexed from 1)		H55 G56 Y60 K248
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) R49 K238 T296
Catalytic site (residue number reindexed from 1) R50 K151 T209
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:3srk, PDBe:3srk, PDBj:3srk
PDBsum3srk
PubMed
UniProtQ27686|KPYK_LEIME Pyruvate kinase (Gene Name=PYK)

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