Structure of PDB 5xia Chain A Binding Site BS01

Receptor Information
>5xia Chain A (length=393) Species: 1669 (Arthrobacter sp. NRRL B3728) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VQPTPADHFTFGLWTVGWTGADPFGVATRANLDPVEAVHKLAELGAYGIT
FHDNDLIPFDATAAEREKILGDFNQALADTGLKVPMVTTNLFSHPVFKDG
GFTSNDRSIRRFALAKVLHNIDLAAEMGAETFVMWGGREGSEYDGSKDLA
AALDRMREGVDTAAGYIKDKGYNLRIALEPKPNEPRGDIFLPTVGHGLAF
IEQLEHGDIVGLNPETGHEQMAGLNFTHGIAQALWAEKLFHIDLNGQRGI
KYDQDLVFGHGDLTSAFFTVDLLENGFPNGGPKYTGPRHFDYKPSRTDGY
DGVWDSAKANMSMYLLLKERALAFRADPEVQEAMKTSGVFELGETTLNAG
ESAADLMNDSASFAGFDAEAAAERNFAFIRLNQLAIEHLLGSR
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 chain5xia Chain A Residue 400 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5xia Structures of D-xylose isomerase from Arthrobacter strain B3728 containing the inhibitors xylitol and D-sorbitol at 2.5 A and 2.3 A resolution, respectively.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		H53 W136 E180 K182 E216 H219 D292
Binding residue
(residue number reindexed from 1)		H52 W135 E179 K181 E215 H218 D291
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H53 D56 M87 E180 K182 E216 H219 D244 D254 D256 D292
Catalytic site (residue number reindexed from 1) H52 D55 M86 E179 K181 E215 H218 D243 D253 D255 D291
Enzyme Commision number 5.3.1.5: xylose isomerase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0009045 xylose isomerase activity
GO:0016853 isomerase activity
GO:0046872 metal ion binding
Biological Process
GO:0005975 carbohydrate metabolic process
GO:0042732 D-xylose metabolic process
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5xia, PDBe:5xia, PDBj:5xia
PDBsum5xia
PubMed2769749
UniProtP12070|XYLA_ARTS7 Xylose isomerase (Gene Name=xylA)

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