Structure of PDB 3mj4 Chain I Binding Site BS02

Receptor Information
>3mj4 Chain I (length=364) Species: 243230 (Deinococcus radiodurans R1 = ATCC 13939 = DSM 20539) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ESKGFDYLIVGAGFAGSVLAERLASSGQRVLIVDRRPHIGGNAYDCYDDA
GVLIHPYGPHIFHTNSKDVFEYLSRFTEWRPYQHRVLASVDGQLLPIPIN
LDTVNRLYGLNLTSFQVEEFFASVAEKVEQVRTSEDVVVSKVGRDLYNKF
FRGYTRKQWGLDPSELDASVTARVPTRTNRDNRYFADTYQAMPLHGYTRM
FQNMLSSPNIKVMLNTDYREIADFIPFQHMIYTGPVDAFFDFCYGKLPYR
SLEFRHETHDTEQLLPTGTVNYPNDYAYTRVSEFKHITGQRHHQTSVVYE
YPRAEGDPYYPVPRPENAELYKKYEALADAAQDVTFVGRLATYRYYNMDQ
VVAQALATFRRLQG
Ligand information
Ligand IDXYL
InChIInChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5+
InChIKeyHEBKCHPVOIAQTA-SCDXWVJYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C([C@@H](C([C@@H](CO)O)O)O)O
OpenEye OEToolkits 1.5.0C(C(C(C(CO)O)O)O)O
CACTVS 3.341OC[CH](O)[CH](O)[CH](O)CO
CACTVS 3.341OC[C@H](O)[C@@H](O)[C@H](O)CO
ACDLabs 10.04OC(CO)C(O)C(O)CO
FormulaC5 H12 O5
NameXylitol;
D-Xylitol
ChEMBLCHEMBL96783
DrugBankDB11195
ZINCZINC000100018612
PDB chain3mj4 Chain I Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3mj4 Chemoenzymatic Synthesis, Inhibition Studies, and X-ray Crystallographic Analysis of the Phosphono Analog of UDP-Galp as an Inhibitor and Mechanistic Probe for UDP-Galactopyranose Mutase.
Resolution2.65 Å
Binding residue
(original residue number in PDB)		R105 P106
Binding residue
(residue number reindexed from 1)		R80 P81
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) R198 R202 R275 R305 E325 Y370 N372
Catalytic site (residue number reindexed from 1) R173 R177 R250 R280 E300 Y345 N347
Enzyme Commision number 5.4.99.9: UDP-galactopyranose mutase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0008767 UDP-galactopyranose mutase activity
GO:0016853 isomerase activity
GO:0050660 flavin adenine dinucleotide binding
Cellular Component
GO:0005829 cytosol

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:3mj4, PDBe:3mj4, PDBj:3mj4
PDBsum3mj4
PubMed20850454
UniProtQ9RYF1

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