Structure of PDB 4xyj Chain A Binding Site BS01

Receptor Information
>4xyj Chain A (length=768) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LRKFLEHLSGAGKAIGVLTSGGDAQGMNAAVRAVVRMGIYVGAKVYFIYE
GYQGMVDGGSNIAEADWESVSSILQVGGTIIGSARCQAFRTREGRLKAAC
NLLQRGITNLCVIGGDGSLTGANLFRKEWSGLLEELARNGQIDKEAVQKY
AYLNVVGMVGSIDNDFCGTDMTIGTDSALHRIIEVVDAIMTTAQSHQRTF
VLEVMGRHCGYLALVSALACGADWVFLPESPPEEGWEEQMCVKLSENRAR
KKRLNIIIVAEGAIDTQNKPITSEKIKELVVTQLGYDTRVTILGHVQRGG
TPSAFDRILASRMGVEAVIALLEATPDTPACVVSLNGNHAVRLPLMECVQ
MTQDVQKAMDERRFQDAVRLRGRSFAGNLNTYKRLAIKLPDDQIPKTNCN
VAVINVGAPAAGMNAAVRSAVRVGIADGHRMLAIYDGFDGFAKGQIKEIG
WTDVGGWTGQGGSILGTKRVLPGKYLEEIATQMRTHSINALLIIGGFEAY
LGLLELSAAREKHEEFCVPMVMVPATVSNNVPGSDFSIGADTALNTITDT
CDRIKQSASGTKRRVFIIETMGGYCGYLANMGGLAAGADAAYIFEEPFDI
RDLQSNVEHLTEKMKTTIQRGLVLRNESCSENYTTDFIYQLYSEEGKGVF
DCRKNVLGHMQQGGAPSPFDRNFGTKISARAMEWITAKLKEARGRGKKFT
TDDSICVLGISKRNVIFQPVAELKKQTDFEHRIPKEQWWLKLRPLMKILA
KYKASYDVSDSGQLEHVQ
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 chain4xyj Chain A Residue 801 [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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PDB4xyj Structures of human phosphofructokinase-1 and atomic basis of cancer-associated mutations.
Resolution3.1 Å
Binding residue
(original residue number in PDB)		G33 G34 Y64 C98 F101 R102 G127 D128 G129 S130 G133 S173 R219
Binding residue
(residue number reindexed from 1)		G21 G22 Y52 C86 F89 R90 G115 D116 G117 S118 G121 S161 R207
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) G34 R97 C98 D128 G172 S173 D175 D177 R219
Catalytic site (residue number reindexed from 1) G22 R85 C86 D116 G160 S161 D163 D165 R207
Enzyme Commision number 2.7.1.11: 6-phosphofructokinase.
Gene Ontology
Molecular Function
GO:0003872 6-phosphofructokinase activity
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0016208 AMP binding
GO:0016301 kinase activity
GO:0042802 identical protein binding
GO:0044877 protein-containing complex binding
GO:0045296 cadherin binding
GO:0046872 metal ion binding
GO:0048029 monosaccharide binding
GO:0070095 fructose-6-phosphate binding
Biological Process
GO:0006002 fructose 6-phosphate metabolic process
GO:0006096 glycolytic process
GO:0016310 phosphorylation
GO:0030388 fructose 1,6-bisphosphate metabolic process
GO:0061621 canonical glycolysis
GO:1990830 cellular response to leukemia inhibitory factor
Cellular Component
GO:0005634 nucleus
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0005945 6-phosphofructokinase complex
GO:0016020 membrane
GO:0070062 extracellular exosome

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4xyj, PDBe:4xyj, PDBj:4xyj
PDBsum4xyj
PubMed25985179
UniProtQ01813|PFKAP_HUMAN ATP-dependent 6-phosphofructokinase, platelet type (Gene Name=PFKP)

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