Structure of PDB 1xin Chain B Binding Site BS01

Receptor Information
>1xin Chain B (length=392) Species: 1866 (Actinoplanes missouriensis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VQATREDKFSFGLWTVGWQARDAFGDATRTALDPVEAVHKLAEIGAYGIT
FHDDDLVPFGSDAQTRDGIIAGFKKALDETGLIVPMVTTNLFTHPVFKDG
GFTSNDRSVRRYAIRKVLRQMDLGAELGAKTLVLWGGREGAEYDSAKDVS
AALDRYREALNLLAQYSEDRGYGLRFAIEPKPNEPRGDILLPTAGHAIAF
VQELERPELFGINPETGNEQMSNLNFTQGIAQALWHKKLFHIDLNGQHGP
KFDQDLVFGHGDLLNAFSLVDLLENGPDGAPAYDGPRHFDYKPSRTEDYD
GVWESAKANIRMYLLLKERAKAFRADPEVQEALAASKVAELKTPTLNPGE
GYAELLADRSAFEDYDADAVGAKGFGFVKLNQLAIEHLLGAR
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 chain1xin Chain B Residue 397 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1xin Protein engineering of xylose (glucose) isomerase from Actinoplanes missouriensis. 1. Crystallography and site-directed mutagenesis of metal binding sites.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		H54 W137 E181 K183 D292
Binding residue
(residue number reindexed from 1)		H52 W135 E179 K181 D290
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H54 D57 M88 E181 K183 E217 N220 D245 D255 D257 D292
Catalytic site (residue number reindexed from 1) H52 D55 M86 E179 K181 E215 N218 D243 D253 D255 D290
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:1xin, PDBe:1xin, PDBj:1xin
PDBsum1xin
PubMed1610791
UniProtP12851|XYLA_ACTM4 Xylose isomerase (Gene Name=xylA)

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