Structure of PDB 4dvo Chain A Binding Site BS01

Receptor Information
>4dvo Chain A (length=388) Species: 1929 (Streptomyces rubiginosus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MNYQPTPEDRFTFGLWTVGWQGRDPFGDATRRALDPVESVRRLAELGAHG
VTFHDDDLIPFGSSDSEREEHVKRFRQALDDTGMKVPMATTNLFTHPVFK
DGGFTANDRDVRRYALRKTIRNIDLAVELGAETYVAWGGREGAESGGAKD
VRDALDRMKEAFDLLGEYVTSQGYDIRFAIEPKPNEPRGDILLPTVGHAL
AFIERLERPELYGVNPEVGHEQMAGLNFPHGIAQALWAGKLFHIDLNGQN
GIKYDQDLRFGAGDLRAAFWLVDLLESAGYSGPRHFDFKPPRTEDFDGVW
ASAAGCMRNYLILKERAAAFRADPEVQEALRASRLDELARPTAADGLQAL
LDDRSAFEEFDVDAAAARGMAFERLDQLAMDHLLGARG
Ligand information
Ligand IDSOR
InChIInChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1
InChIKeyFBPFZTCFMRRESA-JGWLITMVSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C([C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O
CACTVS 3.341OC[CH](O)[CH](O)[CH](O)[CH](O)CO
ACDLabs 10.04OC(C(O)CO)C(O)C(O)CO
CACTVS 3.341OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
OpenEye OEToolkits 1.5.0C(C(C(C(C(CO)O)O)O)O)O
FormulaC6 H14 O6
Namesorbitol;
D-sorbitol;
D-glucitol
ChEMBLCHEMBL1682
DrugBankDB01638
ZINCZINC000018279893
PDB chain4dvo Chain A Residue 404 [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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PDB4dvo Inhibition of D-xylose isomerase by polyols: atomic details by joint X-ray/neutron crystallography.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		W16 H54 T90 V135 W137 E181 K183 E217 H220 D245 D255 D287
Binding residue
(residue number reindexed from 1)		W16 H54 T90 V135 W137 E181 K183 E217 H220 D245 D255 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:0042732 D-xylose metabolic process
Cellular Component
GO:0005737 cytoplasm

View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4dvo, PDBe:4dvo, PDBj:4dvo
PDBsum4dvo
PubMed22948921
UniProtP24300|XYLA_STRRU Xylose isomerase (Gene Name=xylA)

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