Structure of PDB 3ff1 Chain B Binding Site BS01

Receptor Information
>3ff1 Chain B (length=444) Species: 93062 (Staphylococcus aureus subsp. aureus COL) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AMTHIQLDFSKTLEFFGEHELKQQQEIVKSIHKTIHEGTGAGSDFLGWVD
LPVDYDKEEFSRIVEASKRIKENSDVLVVIGIGGSYLGARAAIEMLTSSF
RNSNEYPEIVFVGNHLSSTYTKELVDYLADKDFSVNVISKSGTTTEPAVA
FRLFKQLVEERYGKEEAQKRIFATTDKEKGALKQLATNEGYETFIVPDDV
GGRYSVLTAVGLLPIATAGINIEAMMIGAAKAREELSSDKLEENIAYQYA
TIRNILYAKGYTTEMLINYEPSMQYFNEWWKQLFGESEGKDFKGIYPSSA
NYTTDLHSLGQYVQEGRRFLFETVVKVNHPKYDITIEKDSDDLDGLNYLA
GKTIDEVNTKAFEGTLLAHTDGGVPNMVVNIPQLDEETFGYVVYFFELAC
AMSGYQLGVNPFNQPGVEAYKQNMFALLGKPGFEDLKKELEERL
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 chain3ff1 Chain B Residue 444 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3ff1 Structure of Glucose 6-phosphate Isomerase from Staphylococcus aureus
Resolution1.65 Å
Binding residue
(original residue number in PDB)		K70 E71 S73 N103 E104
Binding residue
(residue number reindexed from 1)		K71 E72 S74 N104 E105
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) K139 E145 G201 R202 E285
Catalytic site (residue number reindexed from 1) K140 E146 G202 R203 E286
Enzyme Commision number 5.3.1.9: glucose-6-phosphate isomerase.
Gene Ontology
Molecular Function
GO:0004347 glucose-6-phosphate isomerase activity
GO:0016853 isomerase activity
GO:0048029 monosaccharide binding
GO:0097367 carbohydrate derivative binding
Biological Process
GO:0006094 gluconeogenesis
GO:0006096 glycolytic process
GO:0051156 glucose 6-phosphate metabolic process
GO:1901135 carbohydrate derivative metabolic process
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3ff1, PDBe:3ff1, PDBj:3ff1
PDBsum3ff1
PubMed
UniProtQ5HHC2|G6PI_STAAC Glucose-6-phosphate isomerase (Gene Name=pgi)

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