Structure of PDB 1x9i Chain A Binding Site BS01

Receptor Information
>1x9i Chain A (length=300) Species: 13773 (Pyrobaculum aerophilum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SQLLQDYLNWENYILRRVDFPTSYVVEGEVVRIEAMPRLYISGMGGSGVV
ADLIRDFSLTWNWEVEVIAVKDYFLKARDGLLIAVSYSGNTIETLYTVEY
AKRRRIPAVAITTGGRLAQMGVPTVIVPKASAPRAALPQLLTAALHVVAK
VYGIDVKIPEGLEPPNEALIHKLVEEFQKRPTIIAAESMRGVAYRVKNEF
NENAKIEPSVEILPEAHHNWIEGSERAVVALTSPHIPKEHQERVKATVEI
VGGSIYAVEMHPKGVLSFLRDVGIASVKLAEIRGVNPLATPRIDALKRRL
Ligand information
Ligand IDG6Q
InChIInChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/t3-,4+,5+,6+/m0/s1
InChIKeyVFRROHXSMXFLSN-SLPGGIOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=P(O)(O)OCC(O)C(O)C(O)C(O)C=O
OpenEye OEToolkits 1.5.0C(C(C(C(C(C=O)O)O)O)O)OP(=O)(O)O
OpenEye OEToolkits 1.5.0C([C@H]([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)[CH](O)C=O
CACTVS 3.341O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H](O)[C@@H](O)C=O
FormulaC6 H13 O9 P
NameGLUCOSE-6-PHOSPHATE
ChEMBL
DrugBankDB03581
ZINCZINC000019850142
PDB chain1x9i Chain A Residue 600 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB1x9i Structural basis for phosphomannose isomerase activity in phosphoglucose isomerase from Pyrobaculum aerophilum: a subtle difference between distantly related enzymes.
Resolution1.16 Å
Binding residue
(original residue number in PDB)		G46 G47 S48 S87 Y88 S89 T92 P134 R135 E203 K298
Binding residue
(residue number reindexed from 1)		G45 G46 S47 S86 Y87 S88 T91 P133 R134 E202 K297
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) R135 E203 H219 K298
Catalytic site (residue number reindexed from 1) R134 E202 H218 K297
Enzyme Commision number 5.3.1.8: mannose-6-phosphate isomerase.
5.3.1.9: glucose-6-phosphate isomerase.
Gene Ontology
Molecular Function
GO:0004347 glucose-6-phosphate isomerase activity
GO:0004476 mannose-6-phosphate isomerase activity
GO:0016853 isomerase activity
GO:0097367 carbohydrate derivative binding
Biological Process
GO:0005975 carbohydrate metabolic process
GO:1901135 carbohydrate derivative metabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1x9i, PDBe:1x9i, PDBj:1x9i
PDBsum1x9i
PubMed15518558
UniProtQ8ZWV0|PGMI_PYRAE Bifunctional phosphoglucose/phosphomannose isomerase (Gene Name=PAE1610)

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