Structure of PDB 4luk Chain A Binding Site BS02

Receptor Information
>4luk Chain A (length=189) Species: 186497 (Pyrococcus furiosus DSM 3638) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MYKEPFGVKVDFETGIIEGAKKSVRRLSDMEGYFVDERAWKELVEKEDPV
VYEVYAVEQEEKEGDLNFATTVLYPGKVGKEFFFTKGHFHAKLDRAEVYV
ALKGKGGMLLQTPEGDAKWISMEPGTVVYVPAGWAHRTVNIGDEPFIFLA
IYPADAGHDYGTIAEKGFSKIVIEENGEVKVVDNPRWKK
Ligand information
Ligand IDPA5
InChIInChI=1S/C5H11O9P/c6-2(1-14-15(11,12)13)3(7)4(8)5(9)10/h2-4,6-8H,1H2,(H,9,10)(H2,11,12,13)/t2-,3-,4+/m1/s1
InChIKeyHNECGPFIYSOYHF-JJYYJPOSSA-N
SMILES
SoftwareSMILES
CACTVS 3.341O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H](O)C(O)=O
ACDLabs 10.04O=P(O)(O)OCC(O)C(O)C(O)C(=O)O
OpenEye OEToolkits 1.5.0C([C@H]([C@H]([C@@H](C(=O)O)O)O)O)OP(=O)(O)O
CACTVS 3.341O[CH](CO[P](O)(O)=O)[CH](O)[CH](O)C(O)=O
OpenEye OEToolkits 1.5.0C(C(C(C(C(=O)O)O)O)O)OP(=O)(O)O
FormulaC5 H11 O9 P
Name5-PHOSPHOARABINONIC ACID
ChEMBL
DrugBankDB03042
ZINC
PDB chain4luk 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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PDB4luk Correlated mutation analysis as a tool for smart library design to improve protein performance.
Resolution1.41 Å
Binding residue
(original residue number in PDB)		Y52 T71 T85 G87 H88 E97 Y99 H136 F148 Y152 Y160
Binding residue
(residue number reindexed from 1)		Y52 T71 T85 G87 H88 E97 Y99 H136 F148 Y152 Y160
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:4luk, PDBe:4luk, PDBj:4luk
PDBsum4luk
PubMed
UniProtP83194|G6PI_PYRFU Glucose-6-phosphate isomerase (Gene Name=pgiA)

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