Structure of PDB 5huv Chain A Binding Site BS01

Receptor Information
>5huv Chain A (length=469) Species: 237561 (Candida albicans SC5314) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GKVLVVSNRIPVTIKRLDNGSYDYSMSSGGLVTALQGLKKTTEFQWYGWP
GLEIPEDEQTKVNDELKSKFNCTAIFLSDTIADLHYNGFSNSILWPLFHY
HPGEMNFDENAWAAYIEANKKFALEIVKQVNDDDMIWVHDYHLMLLPEML
RQEIGNKKKNIKIGFFLHTPFPSSEIYRILPVRKEILEGVLSCDLIGFHT
YDYARHFISSVSRIVPNVSTLPNGIKYQGRSISIGAFPIGIDVDNFIDGL
KKDSVVERIKQLKSKFKDVKVIVGVDRLDYIKGVPQKLHAFEVFLNENPE
WIGKVVLVQVAVPSRGDVEEYQSLRSTVSELVGRINGRFGTVRFVPIHYL
HKSIPFDELISLYNISDVCLVSSTRDGMNLVSYEYIACQQDRKGVLILSE
FAGAAQSLNGALIVNPWNTEDLSEAIKESLTLPEEKREFNFKKLFTYISK
YTSGFWGESFVKELYKCNP
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 chain5huv Chain A Residue 501 [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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PDB5huv Structure of Candida albicans trehalose-6-phosphate synthase E341R/E346R in complex with UDP-glucose
Resolution2.002 Å
Binding residue
(original residue number in PDB)		H171 H202 R280 K285 V315 S356 I357 D379 G380 M381 N382 L383 V384 E387
Binding residue
(residue number reindexed from 1)		H168 H199 R277 K282 V312 S353 I354 D376 G377 M378 N379 L380 V381 E384
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) H171 D379
Catalytic site (residue number reindexed from 1) H168 D376
Enzyme Commision number 2.4.1.15: alpha,alpha-trehalose-phosphate synthase (UDP-forming).
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0003825 alpha,alpha-trehalose-phosphate synthase (UDP-forming) activity
GO:0004805 trehalose-phosphatase activity
GO:0016757 glycosyltransferase activity
GO:0016758 hexosyltransferase activity
Biological Process
GO:0005975 carbohydrate metabolic process
GO:0005992 trehalose biosynthetic process
GO:0006623 protein targeting to vacuole
GO:0030447 filamentous growth
GO:0033554 cellular response to stress
GO:0034605 cellular response to heat
GO:0034727 piecemeal microautophagy of the nucleus
GO:0036168 filamentous growth of a population of unicellular organisms in response to heat
GO:0036180 filamentous growth of a population of unicellular organisms in response to biotic stimulus
GO:0070413 trehalose metabolism in response to stress
GO:0071465 cellular response to desiccation
Cellular Component
GO:0005946 alpha,alpha-trehalose-phosphate synthase complex (UDP-forming)

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5huv, PDBe:5huv, PDBj:5huv
PDBsum5huv
PubMed
UniProtQ92410|TPS1_CANAL Alpha,alpha-trehalose-phosphate synthase [UDP-forming] (Gene Name=TPS1)

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