Structure of PDB 9xia Chain A Binding Site BS01

Receptor Information
>9xia Chain A (length=387) Species: 1929 (Streptomyces rubiginosus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MNYQPTPEDRFTFGLWTVGWQGRDPFGDATRRALDPVESVQRLAELGAHG
VTFHDDDLIPFGSSDSEREEHVKRFRQALDDTGMKVPMATTNLFTHPVFK
DGGFTANDRDVRRYALRKTIRNIDLAVELGAETYVAWGGREGAESGGAKD
VRDALDRMKEAFDLLGEYVTSQGYDIRFAIEPKPNEPRGDILLPTVGHAL
AFIERLERPELYGVNPEVGHEQMAGLNFPHGIAQALWAGKLFHIDLNGQN
GIKYDQDLRFGAGDLRAAFWLVDLLESAGYSGPRHFDFKPPRTEDFDGVW
ASAAGCMRNYLILKERAAAFRADPEVQEALRASRLDELARPTAADGLQAL
LDDRSAFEEFDVDAAAARGMAFERLDQLAMDHLLGAR
Ligand information
Ligand IDDFR
InChIInChI=1S/C7H14O5/c1-4-6(10)5(2-8)12-7(4,11)3-9/h4-6,8-11H,2-3H2,1H3/t4-,5+,6-,7+/m0/s1
InChIKeyDUZROZVFCQUFGS-BNHYGAARSA-N
SMILES
SoftwareSMILES
CACTVS 3.341C[CH]1[CH](O)[CH](CO)O[C]1(O)CO
OpenEye OEToolkits 1.5.0CC1C(C(OC1(CO)O)CO)O
OpenEye OEToolkits 1.5.0C[C@H]1[C@@H]([C@H](O[C@@]1(CO)O)CO)O
ACDLabs 10.04OCC1(O)OC(C(O)C1C)CO
CACTVS 3.341C[C@H]1[C@H](O)[C@@H](CO)O[C@]1(O)CO
FormulaC7 H14 O5
Name3-deoxy-3-methyl-beta-D-fructofuranose;
3-DEOXY-3-METHYL-D-FRUCTOSE;
3-deoxy-3-methyl-beta-D-fructose;
3-deoxy-3-methyl-fructose
ChEMBL
DrugBank
ZINCZINC000024990681
PDB chain9xia Chain A Residue 389 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB9xia X-ray analysis of D-xylose isomerase at 1.9 A: native enzyme in complex with substrate and with a mechanism-designed inactivator.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		W16 H54 M88 T90 V135 W137 E181 D245 D287
Binding residue
(residue number reindexed from 1)		W16 H54 M88 T90 V135 W137 E181 D245 D287
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H54 D57 M88 E181 K183 E217 H220 D245 D255 D257 D287
Catalytic site (residue number reindexed from 1) H54 D57 M88 E181 K183 E217 H220 D245 D255 D257 D287
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:0042802 identical protein binding
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:9xia, PDBe:9xia, PDBj:9xia
PDBsum9xia
PubMed2734296
UniProtP24300|XYLA_STRRU Xylose isomerase (Gene Name=xylA)

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