Structure of PDB 3qv9 Chain B Binding Site BS01

Receptor Information
>3qv9 Chain B (length=394) Species: 5693 (Trypanosoma cruzi) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MSQLAHNVNLSIFEPISHHRANRIVCTIGPSTQSVEALKGLIRSGMSVAR
MNFSHGSHEYHQTTINNLRAAATELGAHIGLALDTKGPEILPAVSEKDRE
DLKFGVEQGIDMVFASFIRTAEQVQEVREALGEKGKDILIISKIENHQGV
QNIDGIIEASDGIMVARGDLGVEIPAEKVVVAQMILISKCNVAGKPVICA
TQMLESMTTNPRPTRAEVSDVANAVFNGADCVMLSGETAKGKYPNEVVQY
MARICLEAQSATNQAVMFNSIKKMQKLPMSPEEAVCSSAVNSVYEVRAKA
LLVLSNSGRSARLASKYRPDCPIICATTRMRTCRQLTITRSVDAVFYDAE
RYGEDENKEKRVQLGVDCAKKKGYVVPGDLMVVVHAQTRIIYVS
Ligand information
Ligand IDQV7
InChIInChI=1S/C22H16N4O13S4/c27-22-20(43(37,38)39)10-12-9-16(41(31,32)33)6-7-17(12)21(22)26-25-18-8-3-14(11-19(18)42(34,35)36)24-23-13-1-4-15(5-2-13)40(28,29)30/h1-11,27H,(H,28,29,30)(H,31,32,33)(H,34,35,36)(H,37,38,39)/b24-23+,26-25+
InChIKeyKMNTUASVUKNVJS-QSZPNPOGSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1cc(ccc1/N=N/c2ccc(c(c2)S(=O)(=O)O)/N=N/c3c4ccc(cc4cc(c3O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
OpenEye OEToolkits 1.7.0c1cc(ccc1N=Nc2ccc(c(c2)S(=O)(=O)O)N=Nc3c4ccc(cc4cc(c3O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
ACDLabs 12.01O=S(=O)(O)c4ccc(/N=N/c3ccc(/N=N/c2c1c(cc(cc1)S(=O)(=O)O)cc(c2O)S(=O)(=O)O)c(c3)S(=O)(=O)O)cc4
CACTVS 3.370Oc1c(cc2cc(ccc2c1N=Nc3ccc(cc3[S](O)(=O)=O)N=Nc4ccc(cc4)[S](O)(=O)=O)[S](O)(=O)=O)[S](O)(=O)=O
FormulaC22 H16 N4 O13 S4
Name3-hydroxy-4-[(E)-{2-sulfo-4-[(E)-(4-sulfophenyl)diazenyl]phenyl}diazenyl]naphthalene-2,7-disulfonic acid;
Ponceau S
ChEMBL
DrugBank
ZINCZINC000169289742
PDB chain3qv9 Chain B Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3qv9 The trypanocidal drug suramin and other trypan blue mimetics are inhibitors of pyruvate kinases and bind to the adenosine site.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		N52 H55 G56 S57 Y60 H61
Binding residue
(residue number reindexed from 1)		N52 H55 G56 S57 Y60 H61
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) R50 K239 T297
Catalytic site (residue number reindexed from 1) R50 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:3qv9, PDBe:3qv9, PDBj:3qv9
PDBsum3qv9
PubMed21733839
UniProtQ4D9Z4

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