Structure of PDB 2jgq Chain A Binding Site BS01

Receptor Information
>2jgq Chain A (length=231) Species: 85962 (Helicobacter pylori 26695) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TKIAMANFKSAMPIFKSHAYLKELEKTLKPQHFDRVFVFPDFFGLLPNSF
LHFTLGVQNAYPRDCGAFTGEITSKHLEELKIHTLLIGHSERRTLLKESP
SFLKEKFDFFKSKNFKIVYCIGEELTTREKGFKAVKEFLSEQLENIDLNY
PNLVVAYEPIWAIGTSASLEDIYLTHGFLKQILNQKTPLLYGGSVNTQNA
KEILGIDSVDGLLIGSASWELENFKTIISFL
Ligand information
Ligand IDQGA
InChIInChI=1S/C17H33NO7/c19-9-8-18(10-13(21)16(24)17(25)14(22)11-20)15(23)7-6-12-4-2-1-3-5-12/h12-14,16-17,19-22,24-25H,1-11H2/t13-,14+,16-,17+/m0/s1
InChIKeyAHJZPLOICPCLQM-HDEZJCGLSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C1CCC(CC1)CCC(=O)N(CCO)C[C@@H]([C@@H]([C@@H]([C@@H](CO)O)O)O)O
ACDLabs 10.04O=C(N(CC(O)C(O)C(O)C(O)CO)CCO)CCC1CCCCC1
CACTVS 3.341OCCN(C[CH](O)[CH](O)[CH](O)[CH](O)CO)C(=O)CCC1CCCCC1
OpenEye OEToolkits 1.5.0C1CCC(CC1)CCC(=O)N(CCO)CC(C(C(C(CO)O)O)O)O
CACTVS 3.341OCCN(C[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)C(=O)CCC1CCCCC1
FormulaC17 H33 N O7
Name1-[(3-CYCLOHEXYLPROPANOYL)(2-HYDROXYETHYL)AMINO]-1-DEOXY-D-ALLITOL
ChEMBL
DrugBank
ZINCZINC000016052245
PDB chain2jgq Chain A Residue 1235 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2jgq Kinetics and Structural Properties of Triosephosphate Isomerase from Helicobacter Pylori
Resolution2.3 Å
Binding residue
(original residue number in PDB)		S169 S171 D174
Binding residue
(residue number reindexed from 1)		S166 S168 D171
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) N8 K10 H90 E92 E159 G165 S197
Catalytic site (residue number reindexed from 1) N7 K9 H89 E91 E158 G164 S194
Enzyme Commision number 5.3.1.1: triose-phosphate isomerase.
Gene Ontology
Molecular Function
GO:0004807 triose-phosphate isomerase activity
GO:0016853 isomerase activity
Biological Process
GO:0006094 gluconeogenesis
GO:0006096 glycolytic process
GO:0019563 glycerol catabolic process
GO:0046166 glyceraldehyde-3-phosphate biosynthetic 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:2jgq, PDBe:2jgq, PDBj:2jgq
PDBsum2jgq
PubMed17957775
UniProtP56076|TPIS_HELPY Triosephosphate isomerase (Gene Name=tpiA)

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