Structure of PDB 1j3r Chain B Binding Site BS01

Receptor Information
>1j3r Chain B (length=185) Species: 2265 (Thermococcus litoralis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YKEPFGVKLDFETGIIENAKKSVRRLSDMKGYFIDEEAWKKMVEEGDPVV
YEVYAIEQEEKEGDLNFATTVLYPGKVGNEFFMTKGHYHSKIDRAEVYFA
LKGKGGMLLQTPEGEARFIEMEPGTIVYVPPYWAHRTINTGDKPFIFLAL
YPADAGHDYGTIAEKGFSKIVVEENGKVVVKDNPK
Ligand information
Ligand ID6PG
InChIInChI=1S/C6H13O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H2,13,14,15)/t2-,3-,4+,5-/m1/s1
InChIKeyBIRSGZKFKXLSJQ-SQOUGZDYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O
OpenEye OEToolkits 1.5.0C([C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O)OP(=O)(O)O
ACDLabs 10.04O=P(O)(O)OCC(O)C(O)C(O)C(O)C(=O)O
OpenEye OEToolkits 1.5.0C(C(C(C(C(C(=O)O)O)O)O)O)OP(=O)(O)O
CACTVS 3.341O[CH](CO[P](O)(O)=O)[CH](O)[CH](O)[CH](O)C(O)=O
FormulaC6 H13 O10 P
Name6-PHOSPHOGLUCONIC ACID
ChEMBLCHEMBL1230513
DrugBankDB02076
ZINCZINC000001532623
PDB chain1j3r Chain B Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1j3r Characterization of the cupin-type phosphoglucose isomerase from the hyperthermophilic archaeon Thermococcus litoralis(1).
Resolution2.18 Å
Binding residue
(original residue number in PDB)		Y53 T72 T86 K87 G88 H89 E98 Y153 H159 Y161
Binding residue
(residue number reindexed from 1)		Y51 T70 T84 K85 G86 H87 E96 Y151 H157 Y159
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:0005575 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:1j3r, PDBe:1j3r, PDBj:1j3r
PDBsum1j3r
PubMed
UniProtP84140|G6PI_THELI Glucose-6-phosphate isomerase (Gene Name=pgiA)

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