Structure of PDB 3f5m Chain A Binding Site BS01

Receptor Information
>3f5m Chain A (length=458) Species: 5691 (Trypanosoma brucei) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TSKLVKAHRAMLNSVTQEDLKVDRLPGADYPNPSKKKTDYIMYNPRPREN
PVSVSPLLCELAAARSRIHFNPTETTIGIVTCGGICPGLNDVIRSITLTG
INVYNVKRVIGFRFGYWGLSKKGSQTAIELHRGRVTNIHHYGGTILGSSR
GPQDPKEMVDTLERLGVNILFTVGGDGTQRGALVISQEAKRRGVDISVFG
VPKTIDNDLSFSHRTFGFQTAVEKAVQAIRAAYAEAVSANYGVGVVKLMG
RDSGFIAAQAAVASAQANICLVPENPISEQEVMSLLERRFCHSRSCVIIV
AEGFGQDWGRYDASGNKKLIDIGVILTEKVKAFLKANKSRYPDSTVKYID
PSYMIRACPPSANDALFCATLATLAVHEAMAGATGCIIAMRHNNYILVPI
KVATSVRRVLDLRGQLWRQVREITVDLGSDVRLARKLEIRRELEAINRNR
DRLHEELA
Ligand information
Ligand IDATP
InChIInChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyZKHQWZAMYRWXGA-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC10 H16 N5 O13 P3
NameADENOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL14249
DrugBankDB00171
ZINCZINC000004261765
PDB chain3f5m Chain A Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB3f5m The crystal structure of ATP-bound phosphofructokinase from Trypanosoma brucei reveals conformational transitions different from those of other phosphofructokinases.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		G106 G107 Y139 R173 G174 P175 G198 G200 T201 G204 S341 N343
Binding residue
(residue number reindexed from 1)		G83 G84 Y116 R150 G151 P152 G175 G177 T178 G181 S314 N316
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) G107 R173 G174 D199 G200 K226 T227 D229 D231 R274
Catalytic site (residue number reindexed from 1) G84 R150 G151 D176 G177 K203 T204 D206 D208 R251
Enzyme Commision number 2.7.1.11: 6-phosphofructokinase.
Gene Ontology
Molecular Function
GO:0003872 6-phosphofructokinase activity
GO:0005524 ATP binding
GO:0016301 kinase activity
GO:0042301 phosphate ion binding
GO:0046872 metal ion binding
Biological Process
GO:0006002 fructose 6-phosphate metabolic process
GO:0006096 glycolytic process
GO:0016310 phosphorylation
GO:0061615 glycolytic process through fructose-6-phosphate
Cellular Component
GO:0005737 cytoplasm
GO:0020015 glycosome

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3f5m, PDBe:3f5m, PDBj:3f5m
PDBsum3f5m
PubMed19084537
UniProtO15648|PFKA_TRYBB ATP-dependent 6-phosphofructokinase (Gene Name=pfk)

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