Structure of PDB 3aw9 Chain A Binding Site BS01

Receptor Information
>3aw9 Chain A (length=304) Species: 410359 (Pyrobaculum calidifontis JCM 11548) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MRIVVTGGAGFIGSHLVDKLVELGYEVVVVDIVQRDTGGSAELHVRDLKD
YSWGAGIKGDVVFHFAANPEVRTTEPIVHFNENVVATFNVLEWARQTGVR
TVVFASSSTVYGDADVIPTPEEEPYKPISVYGAAKAAGEVMCATYARLFG
VRCLAVRYANVVGPRLRHGVIYDFIMKLRRNPNVLEVLGDGTQRKSYLYV
RDAVEATLAAWKKFEEMDAPFLALNVGNVDAVRVLDIAQIVAEVLGLRPE
IRLVPSTPDGRGWPGDVKYMTLAVTKLMKLTGWRPTMTSAEAVKKTAEDL
AKEL
Ligand information
Ligand IDGDU
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-ABVWGUQPSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C1=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
CACTVS 3.341OC[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
CACTVS 3.341OC[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 10.04O=P(OC1OC(C(O)C(O)C1O)CO)(O)OP(=O)(O)OCC3OC(N2C=CC(=O)NC2=O)C(O)C3O
OpenEye OEToolkits 1.5.0C1=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
NameGALACTOSE-URIDINE-5'-DIPHOSPHATE;
UDP-D-GALACTOPYRANOSE
ChEMBLCHEMBL439009
DrugBankDB03501
ZINCZINC000008551104
PDB chain3aw9 Chain A Residue 801 [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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PDB3aw9 Structure of UDP-galactose 4-epimerase mutant
Resolution2.3 Å
Binding residue
(original residue number in PDB)		P69 V71 S109 Y133 N162 H170 V172 D175 L190 Q195 K197 Y199 V236 W265 D268
Binding residue
(residue number reindexed from 1)		P69 V71 S107 Y131 N160 H168 V170 D173 L188 Q193 K195 Y197 V234 W263 D266
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) A107 S109 S110 T111 Y133 K137 L168 G171
Catalytic site (residue number reindexed from 1) A105 S107 S108 T109 Y131 K135 L166 G169
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0003978 UDP-glucose 4-epimerase activity
GO:0016491 oxidoreductase activity
Biological Process
GO:0033499 galactose catabolic process via UDP-galactose
Cellular Component
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:3aw9, PDBe:3aw9, PDBj:3aw9
PDBsum3aw9
PubMed
UniProtA3MUJ4

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