Structure of PDB 3tno Chain B Binding Site BS01

Receptor Information
>3tno Chain B (length=317) Species: 177416 (Francisella tularensis subsp. tularensis SCHU S4) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MQKSVLEQLKQVTMVVADTGDFELIKKYKPVDATTNPSLILKAVKEQKYS
NLVAETISKVKANNPDLNSDDLVKEIAIEILVSFGIKILDVIEGKVSSEV
DARVSFNSATTIDYAKRIIARYESNGIPKDRVLIKIAATWEGIKAAKLLQ
KEGINCNLTLIFDKAQAKACAEAGVYLVSPFVGRITDWQMQQNNLKTFPA
IADDDGVNSVKAIYKLYKSHGFKTIVMGASFRNVEQVIALAGCDALTISP
VLLEELKNRDEHLEVKLTKNTQSPQISEADFRWLMNENAMATHKLAEGIR
LFTKDTIELENIIKQNL
Ligand information
Ligand IDI22
InChIInChI=1S/C7H15O10P/c8-1-3(9)5(11)7(13)6(12)4(10)2-17-18(14,15)16/h4-8,10-13H,1-2H2,(H2,14,15,16)/t4-,5-,6-,7+/m1/s1
InChIKeyJDTUMPKOJBQPKX-GBNDHIKLSA-N
SMILES
SoftwareSMILES
CACTVS 3.370OCC(=O)[CH](O)[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O
CACTVS 3.370OCC(=O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O
OpenEye OEToolkits 1.7.2C([C@H]([C@H]([C@H]([C@@H](C(=O)CO)O)O)O)O)OP(=O)(O)O
ACDLabs 12.01O=P(OCC(O)C(O)C(O)C(O)C(=O)CO)(O)O
OpenEye OEToolkits 1.7.2C(C(C(C(C(C(=O)CO)O)O)O)O)OP(=O)(O)O
FormulaC7 H15 O10 P
NameD-ALTRO-HEPT-2-ULOSE 7-PHOSPHATE;
7-O-PHOSPHONO-D-ALTRO-HEPT-2-ULOSE;
SEDOHEPTULOSE 7-PHOSPHATE
ChEMBL
DrugBank
ZINCZINC000005132038
PDB chain3tno Chain B Residue 900 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3tno Adherence to Burgi-Dunitz stereochemical principles requires significant structural rearrangements in Schiff-base formation: insights from transaldolase complexes.
Resolution1.65 Å
Binding residue
(original residue number in PDB)		D18 N36 K135 S179 F181 R184 S230 R232
Binding residue
(residue number reindexed from 1)		D18 N36 K135 S179 F181 R184 S230 R232
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) D18 E99 K135 T159 F181
Catalytic site (residue number reindexed from 1) D18 E99 K135 T159 F181
Enzyme Commision number 2.2.1.2: transaldolase.
Gene Ontology
Molecular Function
GO:0004801 transaldolase activity
GO:0016740 transferase activity
Biological Process
GO:0005975 carbohydrate metabolic process
GO:0006098 pentose-phosphate shunt
GO:0009052 pentose-phosphate shunt, non-oxidative branch
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:3tno, PDBe:3tno, PDBj:3tno
PDBsum3tno
PubMed24531488
UniProtQ5NFX0

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