Structure of PDB 1did Chain B Binding Site BS01

Receptor Information
>1did Chain B (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]
VQPTPADHFTFGLWTVGWTGADPFGVATRKNLDPVEAVHKLAELGAYGIT
FHDNDLIPFDATEAEREKILGDFNQALKDTGLKVPMVTTNLFSHPVFKDG
GFTSNDRSIRRFALAKVLHNIDLAAEMGAETFVMWGGREGSEYDGSKDLA
AALDRMREGVDTAAGYIKDKGYNLRIALEPKPNEPRGDIFLPTVGHGLAF
IEQLEHGDIVGLNPETGHEQMAGLNFTHGIAQALWAEKLFHIDLNGQRGI
KYDQDLVFGHGDLTSAFFTVDLLENGFPNGGPKYTGPRHFDYKPSRTDGY
DGVWDSAKANMSMYLLLKERALAFRADPEVQEAMKTSGVFELGETTLNAG
ESAADLMNDSASFAGFDAEAAAERNFAFIRLNQLAIEHLLGSR
Ligand information
Ligand IDDIG
InChIInChI=1S/C6H13NO4/c8-1-3-5(10)6(11)4(2-9)7-3/h3-11H,1-2H2/t3-,4+,5-,6-/m1/s1
InChIKeyPFYHYHZGDNWFIF-JGWLITMVSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C(C1C(C(C(N1)CO)O)O)O
OpenEye OEToolkits 1.5.0C([C@H]1[C@H]([C@@H]([C@H](N1)CO)O)O)O
CACTVS 3.341OC[C@@H]1N[C@H](CO)[C@@H](O)[C@@H]1O
CACTVS 3.341OC[CH]1N[CH](CO)[CH](O)[CH]1O
ACDLabs 10.04OC1C(NC(CO)C1O)CO
FormulaC6 H13 N O4
Name2,5-DIDEOXY-2,5-IMINO-D-GLUCITOL
ChEMBLCHEMBL259905
DrugBank
ZINCZINC000003870709
PDB chain1did Chain B Residue 400 [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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PDB1did Observations of reaction intermediates and the mechanism of aldose-ketose interconversion by D-xylose isomerase.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		W15 M87 W136 E180 D244 H290 D292
Binding residue
(residue number reindexed from 1)		W14 M86 W135 E179 D243 H289 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

View graph for
Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:1did, PDBe:1did, PDBj:1did
PDBsum1did
PubMed2304904
UniProtP12070|XYLA_ARTS7 Xylose isomerase (Gene Name=xylA)

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