Structure of PDB 3s1x Chain C Binding Site BS01

Receptor Information
>3s1x Chain C (length=223) Species: 273075 (Thermoplasma acidophilum DSM 1728) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKIFLDTANIDEIRTGVNWGIVDGVTTNPTLISKEAVNGKKYGDIIREIL
KIVDGPVSVEVVSTKYEGMVEEARKIHGLGDNAVVKIPMTEDGLRAIKTL
SSEHINTNCTLVFNPIQALLAAKAGVTYVSPFVGRLDDIGEDGMQIIDMI
RTIFNNYIIKTQILVASIRNPIHVLRSAVIGADVVTVPFNVLKSLMKHPK
TDEGLAKFLEDWKKVSPDGKLIL
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 chain3s1x Chain C Residue 224 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3s1x Twisted Schiff base intermediates and substrate locale revise transaldolase mechanism.
Resolution1.65 Å
Binding residue
(original residue number in PDB)		D6 N28 K86 S130 F132 R135 S167 R169
Binding residue
(residue number reindexed from 1)		D6 N28 K86 S130 F132 R135 S167 R169
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) D6 E60 K86 T110 F132
Catalytic site (residue number reindexed from 1) D6 E60 K86 T110 F132
Enzyme Commision number 2.2.1.2: transaldolase.
Gene Ontology
Molecular Function
GO:0004801 transaldolase activity
GO:0016740 transferase activity
GO:0016832 aldehyde-lyase activity
Biological Process
GO:0005975 carbohydrate metabolic process
GO:0006098 pentose-phosphate shunt
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:3s1x, PDBe:3s1x, PDBj:3s1x
PDBsum3s1x
PubMed21857661
UniProtQ9HKI3|TAL_THEAC Probable transaldolase (Gene Name=tal)

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