Structure of PDB 1w8s Chain A Binding Site BS01

Receptor Information
>1w8s Chain A (length=250) Species: 2271 (Thermoproteus tenax) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NLTEKFLRIFARRGKSIILAYDHGIEHGPADFMDNPDSADPEYILRLARD
AGFDGVVFQRGIAEKYYDGSVPLILKLNGKTTLYNGEPVSVANCSVEEAV
SLGASAVGYTIYPGSGFEWKMFEELARIKRDAVKFDLPLVVESFPRGGKV
VNETAPEIVAYAARIALELGADAMKIKYTGDPKTFSWAVKVAGKVPVLMS
GGPKTKTEEDFLKQVEGVLEAGALGIAVGRNVWQRRDALKFARALAELVY
Ligand information
Ligand IDFBP
InChIInChI=1S/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t3-,4-,5+,6-/m1/s1
InChIKeyRNBGYGVWRKECFJ-ARQDHWQXSA-N
SMILES
SoftwareSMILES
CACTVS 3.341O[C@H]1[C@H](O)[C@@](O)(CO[P](O)(O)=O)O[C@@H]1CO[P](O)(O)=O
CACTVS 3.341O[CH]1[CH](O)[C](O)(CO[P](O)(O)=O)O[CH]1CO[P](O)(O)=O
ACDLabs 10.04O=P(O)(O)OCC1OC(O)(COP(=O)(O)O)C(O)C1O
OpenEye OEToolkits 1.5.0C(C1C(C(C(O1)(COP(=O)(O)O)O)O)O)OP(=O)(O)O
OpenEye OEToolkits 1.5.0C([C@@H]1[C@H]([C@@H]([C@](O1)(COP(=O)(O)O)O)O)O)OP(=O)(O)O
FormulaC6 H14 O12 P2
Name1,6-di-O-phosphono-beta-D-fructofuranose;
BETA-FRUCTOSE-1,6-DIPHOSPHATE;
FRUCTOSE-1,6-BISPHOSPHATE;
1,6-di-O-phosphono-beta-D-fructose;
1,6-di-O-phosphono-D-fructose;
1,6-di-O-phosphono-fructose
ChEMBLCHEMBL97893
DrugBankDB04551
ZINCZINC000004096694
PDB chain1w8s Chain A Residue 270 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1w8s Mechanism of the Schiff base forming fructose-1,6-bisphosphate aldolase: structural analysis of reaction intermediates.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		A22 D24 H25 H29 R148 K177 K179 S202 G203 G204 V230 G231 R232
Binding residue
(residue number reindexed from 1)		A20 D22 H23 H27 R146 K175 K177 S200 G201 G202 V228 G229 R230
Annotation score5
Enzymatic activity
Enzyme Commision number 4.1.2.13: fructose-bisphosphate aldolase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004332 fructose-bisphosphate aldolase activity
GO:0016829 lyase activity
Biological Process
GO:0006096 glycolytic process
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1w8s, PDBe:1w8s, PDBj:1w8s
PDBsum1w8s
PubMed15766250
UniProtP58315|ALF1_THETK Fructose-bisphosphate aldolase class 1 (Gene Name=fba)

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