Structure of PDB 2xa2 Chain A Binding Site BS01

Receptor Information
>2xa2 Chain A (length=412) Species: 53953 (Pyrococcus horikoshii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MYEVKEFSSGKRKLEDYKSIIGEEEVSKIQEKAEKLKGRSFVHVNSTSFG
GGVAEILHSLVPLLRSIGIEARWFVIEGPTEFFNVTKTFHNALQGNESLK
LTEEMKELYLNVNRENSKFIDLSSFDYVLVHDPQPAALIEFYEKKSPWLW
RCHIDLSSPNREFWEFLRRFVEKYDRYIFHLPEYVQPELDRNKAVIMPPS
IDPLSEKNVELKQTEILRILERFDVDPEKPIITQVSRFDPWKGIFDVIEI
YRKVKEKIPGVQLLLVGVMAHDDPEGWIYFEKTLRKIGEDYDVKVLTNLI
GVHAREVNAFQRASDVILQMSIRAGFGLTVTEAMWKGKPVIGRAVGGIKF
QIVDGETGFLVRDANEAVEVVLYLLKHPEVSKEMGAKAKERVRKNFIITK
HMERYLDILNSL
Ligand information
Ligand IDUPG
InChIInChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/t5-,6-,8-,9-,10+,11-,12-,13-,14-/m1/s1
InChIKeyHSCJRCZFDFQWRP-JZMIEXBBSA-N
SMILES
SoftwareSMILES
CACTVS 3.370OC[C@H]1O[C@H](O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)[C@H](O)[C@@H](O)[C@@H]1O
ACDLabs 12.01O=C1C=CN(C(=O)N1)C2OC(C(O)C2O)COP(=O)(OP(=O)(OC3OC(C(O)C(O)C3O)CO)O)O
CACTVS 3.370OC[CH]1O[CH](O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)N3C=CC(=O)NC3=O)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 1.7.6C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@](=O)(O)O[P@](=O)(O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O
OpenEye OEToolkits 1.7.6C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OC3C(C(C(C(O3)CO)O)O)O)O)O
FormulaC15 H24 N2 O17 P2
NameURIDINE-5'-DIPHOSPHATE-GLUCOSE;
URIDINE-5'-MONOPHOSPHATE GLUCOPYRANOSYL-MONOPHOSPHATE ESTER
ChEMBLCHEMBL375951
DrugBankDB01861
ZINCZINC000008215472
PDB chain2xa2 Chain A Residue 1415 [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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PDB2xa2 Structural Insights on the New Mechanism of Trehalose Synthesis by Trehalose Synthase Tret from Pyrococcus Horikoshii.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		Q96 H155 I156 K209 G269 V270 G327 F328 G329 L330 T331 E334
Binding residue
(residue number reindexed from 1)		Q94 H153 I154 K207 G267 V268 G325 F326 G327 L328 T329 E332
Annotation score1
Enzymatic activity
Enzyme Commision number 2.4.1.245: alpha,alpha-trehalose synthase.
Gene Ontology
Molecular Function
GO:0016757 glycosyltransferase activity
GO:0102986 trehalose synthase activity
Biological Process
GO:0006006 glucose metabolic process

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Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2xa2, PDBe:2xa2, PDBj:2xa2
PDBsum2xa2
PubMed20888836
UniProtO58762|TRET_PYRHO Trehalose synthase (Gene Name=treT)

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