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Structure of PDB 4rh3 Chain B Binding Site BS03

Receptor Information
>4rh3 Chain B (length=731) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SAIGVLTSGGDAQGMNAAVRAVVRMGIYVGAKVYFIYEGYQGMVDGGSNI
AEADWESVSSILQVGGTIIGSARCQAFRTREGRLKAACNLLQRGITNLCV
IGGDGSLTGANLFRKEWSGLLEELARNGQIDKEAVQKYAYLNVVGMVGSI
DNDFCGTDMTIGTDSALHRIIEVVDAIMTTAQSHQRTFVLEVMGRHCGYL
ALVSALACGADWVFLPESPPEEGWEEQMCVKLSENRARKKRLNIIIVAEG
AIDTQNKPITSEKIKELVVTQLGYDTRVTILGHVQRGGTPSAFDRILASR
MGVEAVIALLEATPDTPACVVSLNGNHAVRLPLMECVQMTQDVQKAMDER
RFQDAVRLRGRSFAGNLNTYKRLAIKLPDDQIPKTNCNVAVINVGAPAAG
MNAAVRSAVRVGIADGHRMLAIYDGFDGFAKGQIKEIGWTDVGGWTGQGG
SILGTKRVLPGKYLEEIATQMRTHSINALLIIGGFEAYLGLLELSAAREK
HEEFCVPMVMVPATVSNNVPGSDFSIGADTALNTITDTCDRIKQSASGTK
RRVFIIETMGGYCGYLANMGGLAAGADAAYIFEEPFDIRDLQSNVEHLTE
KMKTTIQRGLVLRNESCSENYTTDFIYQLYSEEGKGVFDCRKNVLGHMQQ
GGAPSPFDRNFGTKISARAMEWITAKLKEATTDDSICVLGISKRNVIFQP
VAELKKQTDFEHRIPKEQWWLKLRPLMKILA
Ligand information
Ligand IDACP
InChIInChI=1S/C11H18N5O12P3/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(27-11)1-26-31(24,25)28-30(22,23)4-29(19,20)21/h2-3,5,7-8,11,17-18H,1,4H2,(H,22,23)(H,24,25)(H2,12,13,14)(H2,19,20,21)/t5-,7-,8-,11-/m1/s1
InChIKeyUFZTZBNSLXELAL-IOSLPCCCSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)C[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)CP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(CP(=O)(O)O)O)O)O)N
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)(CP(=O)(O)O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@](O)(=O)C[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC11 H18 N5 O12 P3
NamePHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER;
ADENOSINE-5'-[BETA, GAMMA-METHYLENE]TRIPHOSPHATE
ChEMBLCHEMBL133463
DrugBankDB03909
ZINCZINC000008295124
PDB chain4rh3 Chain B Residue 802 [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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PDB4rh3 Crystal structure of human platelet phosphofructokinase-1 locked in an activated conformation.
Resolution3.02 Å
Binding residue
(original residue number in PDB)		G33 R97 C98 R102 G127 D128 G129 S130 G133 D177
Binding residue
(residue number reindexed from 1)		G9 R73 C74 R78 G103 D104 G105 S106 G109 D153
Annotation score3
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) G10 R73 C74 D104 G148 S149 D151 D153 R195
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:4rh3, PDBe:4rh3, PDBj:4rh3
PDBsum4rh3
PubMed26205495
UniProtQ01813|PFKAP_HUMAN ATP-dependent 6-phosphofructokinase, platelet type (Gene Name=PFKP)

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