Structure of PDB 4rs3 Chain A Binding Site BS01

Receptor Information
>4rs3 Chain A (length=315) Species: 246196 (Mycolicibacterium smegmatis MC2 155) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TKRIGVTVYDMSSFITEGKEGMDTYAKANNIELVWNSANNDVSTQASQVD
SLINQGVDAIIVVPVQADSLGPQVASAKSKGIPLLAVNAALETPDLAGNV
QPDDVAAGAQEMQMMADRLGGKGNIVILQGPLGGSGEINRGKGIDQVLAK
YPDIKVLAKDTANWKRDEAVNKMKNWISSFGPQIDGVVAQNDDMGLGALQ
ALKEAGRTGVPIVGIDGIEDGLNAVKSGDFIGTSLQNGTVELSAGLAVAD
ALVKGEDVKTDPVYVMPAITKDNVDVAIEHVVTERQKFLDGLVELTQQNL
KTGDIAYEGIPGQTQ
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 chain4rs3 Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4rs3 A General Strategy for the Discovery of Metabolic Pathways: d-Threitol, l-Threitol, and Erythritol Utilization in Mycobacterium smegmatis.
Resolution1.4 Å
Binding residue
(original residue number in PDB)		Y42 N121 R173 W197 N224 D249 Q269
Binding residue
(residue number reindexed from 1)		Y9 N88 R140 W164 N191 D216 Q236
Annotation score4
Enzymatic activity
Enzyme Commision number 3.6.3.17: Transferred entry: 7.5.2.8.
Gene Ontology
Molecular Function
GO:0030246 carbohydrate binding
Biological Process
GO:0008643 carbohydrate transport
GO:0071322 cellular response to carbohydrate stimulus
Cellular Component
GO:0005886 plasma membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4rs3, PDBe:4rs3, PDBj:4rs3
PDBsum4rs3
PubMed26560079
UniProtA0QYB3|XYPA_MYCS2 Xylitol-binding protein (Gene Name=xypA)

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