Structure of PDB 4lum Chain A Binding Site BS02

Receptor Information
>4lum Chain A (length=190) Species: 186497 (Pyrococcus furiosus DSM 3638) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MMYKEPFGVKVDFETGIIEGAKKSVRRLSDMEGYFVDERAWKELVEKEDP
VVYEVYAVEQEEKEGDLNFATTVLYPGKVGKEFFFTKGHFHAKLDRAEVY
VALKGKGGMLLQTPEGDAKWISMEPGTVVYVPVYWAHRTVNIGDEPFIFL
AIYPADAGHDYGTIAEKGFSKIVIEENGEVKVVDNPRWKK
Ligand information
Ligand IDF6R
InChIInChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h4-7,9-11H,1-2H2,(H2,12,13,14)/t4-,5-,6-/m1/s1
InChIKeyGSXOAOHZAIYLCY-HSUXUTPPSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OCC(=O)[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O
OpenEye OEToolkits 1.7.6C(C(C(C(C(=O)CO)O)O)O)OP(=O)(O)O
ACDLabs 12.01C(C(C(C(C(COP(O)(O)=O)O)O)O)=O)O
OpenEye OEToolkits 1.7.6C([C@H]([C@H]([C@@H](C(=O)CO)O)O)O)OP(=O)(O)O
CACTVS 3.385OCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O
FormulaC6 H13 O9 P
NameFRUCTOSE -6-PHOSPHATE
ChEMBL
DrugBankDB04493
ZINCZINC000085994845
PDB chain4lum Chain A Residue 202 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4lum Correlated mutation analysis as a tool for smart library design to improve protein performance.
Resolution1.79 Å
Binding residue
(original residue number in PDB)		Y52 T71 T85 G87 H88 E97 Y99 H136 F148 Y152 H158 Y160
Binding residue
(residue number reindexed from 1)		Y53 T72 T86 G88 H89 E98 Y100 H137 F149 Y153 H159 Y161
Annotation score1
Enzymatic activity
Enzyme Commision number 5.3.1.9: glucose-6-phosphate isomerase.
Gene Ontology
Molecular Function
GO:0004347 glucose-6-phosphate isomerase activity
GO:0005506 iron ion binding
GO:0016853 isomerase activity
GO:0046872 metal ion binding
Biological Process
GO:0006094 gluconeogenesis
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:4lum, PDBe:4lum, PDBj:4lum
PDBsum4lum
PubMed
UniProtP83194|G6PI_PYRFU Glucose-6-phosphate isomerase (Gene Name=pgiA)

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