Structure of PDB 3uqd Chain C Binding Site BS05

Receptor Information
>3uqd Chain C (length=307) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VRIYTLTLAPSLDSATITPQIYPEGKLRCTAPVFEPGGGGINVARAIAHL
GGSATAIFPAGGATGEHLVSLLADENVPVATVEAKDWTRQNLHVHVEASG
EQYRFVMPGAALNEDEFRQLEEQVLEIESGAILVISGSLPPGVKLEKLTQ
LISAAQKQGIRCIVDSSGEALSAALAIGNIELVKPNQKELSALVNRELTQ
PDDVRKAAQEIVNSGKAKRVVVSLGPQGALGVDSENCIQVVPPPVKSQST
VGAGDSMVGAMTLKLAENASLEEMVRFGVAAGSAATLNGTRLCSHDDTQK
IYAYLSR
Ligand information
Ligand IDADP
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyXTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=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)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL14830
DrugBankDB16833
ZINCZINC000012360703
PDB chain3uqd Chain C Residue 403 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3uqd Studying the phosphoryl transfer mechanism of theE. coliphosphofructokinase-2: from X-ray structure to quantum mechanics/molecular mechanics simulations.
Resolution2.14 Å
Binding residue
(original residue number in PDB)		K185 S224 G226 G229 M258 V280 G283 S284
Binding residue
(residue number reindexed from 1)		K184 S223 G225 G228 M257 V279 G282 S283
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) G253 A254 G255 D256
Catalytic site (residue number reindexed from 1) G252 A253 G254 D255
Enzyme Commision number 2.7.1.11: 6-phosphofructokinase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0003872 6-phosphofructokinase activity
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0009024 tagatose-6-phosphate kinase activity
GO:0016301 kinase activity
GO:0016772 transferase activity, transferring phosphorus-containing groups
GO:0016773 phosphotransferase activity, alcohol group as acceptor
GO:0042802 identical protein binding
GO:0042803 protein homodimerization activity
GO:0046872 metal ion binding
Biological Process
GO:0005975 carbohydrate metabolic process
GO:0006096 glycolytic process
GO:0006974 DNA damage response
GO:0016310 phosphorylation
GO:0061615 glycolytic process through fructose-6-phosphate
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:3uqd, PDBe:3uqd, PDBj:3uqd
PDBsum3uqd
PubMed30996866
UniProtP06999|PFKB_ECOLI ATP-dependent 6-phosphofructokinase isozyme 2 (Gene Name=pfkB)

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