Structure of PDB 3ie7 Chain A Binding Site BS01

Receptor Information
>3ie7 Chain A (length=309) Species: 1642 (Listeria innocua) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLIYTITLNPAIDRLLFIRGELEKRKTNRVIKTEFDCGGKGLHVSGVLSK
FGIKNEALGIAGSDNLDKLYAILKEKHINHDFLVEAGTSTRECFVVLSDD
TNGSTMIPEAGFTVSQTNKDNLLKQIAKKVKKEDMVVIAGSPPPHYTLSD
FKELLRTVKATGAFLGCDNSGEYLNLAVEMGVDFIKPNEDEVIAILDEKT
NSLEENIRTLAEKIPYLVVSLGAKGSICAHNGKLYQVIPPKVQERNDTGA
GDVFVGAFIAGLAMNMPITETLKVATGCSASKVMQQDSSSFDLEAAGKLK
NQVSIIQLE
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 chain3ie7 Chain A Residue 900 [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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PDB3ie7 The crystal structure of phosphofructokinase (lin2199) from Listeria innocua in complex with ATP at 1.6A
Resolution1.6 Å
Binding residue
(original residue number in PDB)		N187 S219 G221 A222 G224 V241 G248 A249 G250 D251 S278 V282
Binding residue
(residue number reindexed from 1)		N188 S220 G222 A223 G225 V242 G249 A250 G251 D252 S279 V283
Annotation score5
Enzymatic activity
Enzyme Commision number 2.7.1.144: tagatose-6-phosphate kinase.
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0008443 phosphofructokinase activity
GO:0009024 tagatose-6-phosphate kinase activity
GO:0016301 kinase activity
GO:0016773 phosphotransferase activity, alcohol group as acceptor
GO:0046872 metal ion binding
Biological Process
GO:0005975 carbohydrate metabolic process
GO:0005988 lactose metabolic process
GO:0016310 phosphorylation
GO:0046835 carbohydrate phosphorylation
GO:2001059 D-tagatose 6-phosphate catabolic process
Cellular Component
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3ie7, PDBe:3ie7, PDBj:3ie7
PDBsum3ie7
PubMed
UniProtQ929S5

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