Structure of PDB 3n4a Chain A Binding Site BS01

Receptor Information
>3n4a Chain A (length=386) Species: 1929 (Streptomyces rubiginosus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NYQPTPEDRFTFGLWTVGWQGRDPFGDATRRALDPVESVRRLAELGAHGV
TFHDDDLIPFGSSDSEREEHVKRFRQALDDTGMKVPMATTNLFTHPVFKD
GGFTANDRDVRRYALRKTIRNIDLAVELGAETYVAWGGREGAESGGAKDV
RDALDRMKEAFDLLGEYVTSQGYDIRFAIEPKPNEPRGDILLPTVGHALA
FIERLERPELYGVNPEVGHEQMAGLNFPHGIAQALWAGKLFHIDLNGQNG
IKYDQDLRFGAGDLRAAFWLVDLLESAGYSGPRHFDFKPPRTEDFDGVWA
SAAGCMRNYLILKERAAAFRADPEVQEALRASRLDELARPTAADGLQALL
DDRSAFEEFDVDAAAARGMAFERLDQLAMDHLLGAR
Ligand information
Ligand IDMN
InChIInChI=1S/Mn/q+2
InChIKeyWAEMQWOKJMHJLA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Mn+2]
CACTVS 3.341[Mn++]
FormulaMn
NameMANGANESE (II) ION
ChEMBL
DrugBankDB06757
ZINC
PDB chain3n4a Chain A Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3n4a Experimental and computational active site mapping as a starting point to fragment-based lead discovery.
Resolution1.94 Å
Binding residue
(original residue number in PDB)		E216 H219 D254 D256
Binding residue
(residue number reindexed from 1)		E216 H219 D254 D256
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H53 D56 M87 E180 K182 E216 H219 D244 D254 D256 D286
Catalytic site (residue number reindexed from 1) H53 D56 M87 E180 K182 E216 H219 D244 D254 D256 D286
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:3n4a, PDBe:3n4a, PDBj:3n4a
PDBsum3n4a
PubMed22213702
UniProtP24300|XYLA_STRRU Xylose isomerase (Gene Name=xylA)

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