Structure of PDB 1c80 Chain A Binding Site BS01

Receptor Information
>1c80 Chain A (length=191) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MRSIYLCRHGESELNLRGRIGGDSGLSARGKQYAYALANFIRSQGISSLK
VWTSHMKRTIQTAEALGVPYEQWKALNEIDAGVCEEMTYEEIQEHYPEEF
ALRDQDKYRYRYPKGESYEDLVQRLEPVIMELERQENVLVICHQAVMRCL
LAYFLDKSSDELPYLKCPLHTVLKLTPVAYGCRVESIYLNV
Ligand information
Ligand IDGTP
InChIInChI=1S/C10H16N5O14P3/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1
InChIKeyXKMLYUALXHKNFT-UUOKFMHZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1nc2c(n1[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=C(NC2=O)N
CACTVS 3.370NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
CACTVS 3.370NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
OpenEye OEToolkits 1.7.6c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N
ACDLabs 12.01O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O
FormulaC10 H16 N5 O14 P3
NameGUANOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL1233147
DrugBankDB04137
ZINCZINC000060094177
PDB chain1c80 Chain A Residue 356 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1c80 Crystal Structure of a Trapped Phosphoenzyme During a Catalytic Reaction
Resolution2.2 Å
Binding residue
(original residue number in PDB)		I20 E78 I79 Y89 F100 R103 Y112 Y118 Q144 A145 R148
Binding residue
(residue number reindexed from 1)		I20 E78 I79 Y89 F100 R103 Y112 Y118 Q144 A145 R148
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) R8 H9 N15 R58 E78 H143
Catalytic site (residue number reindexed from 1) R8 H9 N15 R58 E78 H143
Enzyme Commision number 2.7.1.105: 6-phosphofructo-2-kinase.
3.1.3.46: fructose-2,6-bisphosphate 2-phosphatase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0005524 ATP binding
Biological Process
GO:0006003 fructose 2,6-bisphosphate metabolic process

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Molecular Function
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Biological Process
External links
PDB RCSB:1c80, PDBe:1c80, PDBj:1c80
PDBsum1c80
PubMed
UniProtP07953|F261_RAT 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 1 (Gene Name=Pfkfb1)

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