Structure of PDB 1c81 Chain A Binding Site BS01

Receptor Information
>1c81 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 IDFDQ
InChIInChI=1S/C6H14O10P2/c7-5-3(1-15-18(12,13)14)16-4(6(5)8)2-17(9,10)11/h3-8H,1-2H2,(H2,9,10,11)(H2,12,13,14)/t3-,4+,5-,6-/m1/s1
InChIKeyYBOWGOLYQKBCFB-JGWLITMVSA-N
SMILES
SoftwareSMILES
CACTVS 3.341O[CH]1[CH](O)[CH](C[P](O)(O)=O)O[CH]1CO[P](O)(O)=O
CACTVS 3.341O[C@H]1[C@H](O)[C@H](C[P](O)(O)=O)O[C@@H]1CO[P](O)(O)=O
ACDLabs 10.04O=P(OCC1OC(C(O)C1O)CP(=O)(O)O)(O)O
OpenEye OEToolkits 1.5.0C([C@@H]1[C@H]([C@@H]([C@@H](O1)CP(=O)(O)O)O)O)OP(=O)(O)O
OpenEye OEToolkits 1.5.0C(C1C(C(C(O1)CP(=O)(O)O)O)O)OP(=O)(O)O
FormulaC6 H14 O10 P2
Name2,5-anhydro-1-deoxy-1-phosphono-6-O-phosphono-D-glucitol;
D-GLUCO-2,5-ANHYDRO-1-DEOXY-1-PHOSPHONOHEXITOL-6-PHOSPHATE
ChEMBL
DrugBankDB02393
ZINCZINC000005829950
PDB chain1c81 Chain A Residue 441 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1c81 Crystal Structure of a Trapped Phosphoenzyme During a Catalytic Reaction
Resolution2.5 Å
Binding residue
(original residue number in PDB)		R257 H258 N264 I269 R307 E327 H392 Q393 R397
Binding residue
(residue number reindexed from 1)		R8 H9 N15 I20 R58 E78 H143 Q144 R148
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) R257 H258 N264 R307 E327 H392
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:1c81, PDBe:1c81, PDBj:1c81
PDBsum1c81
PubMed
UniProtP07953|F261_RAT 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 1 (Gene Name=Pfkfb1)

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