Structure of PDB 5gub Chain A Binding Site BS01

Receptor Information
>5gub Chain A (length=474) Species: 519441 (Streptobacillus moniliformis DSM 12112) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PKETTIFAMHLGKALDPNLPVFVKAEKDTNIKLVNVASQNQTDQIQAYNL
MLTEGKLPDIVSYELSADLENLGIEGGLIPLEDLINQHAPNLKKFFEENP
RYKKDAVAVDGHIYMIPNYYDYFNIKVSQGYFIRQDWLEKLGLKEPRTVD
ELYTTLKAFREKDPNGNGKKDEVPFFVRANNVRKVLTSLVDLFKASPIWY
EENGMVKYGPAQKEFKHAIKELSKWYKEGLIDEEIFTRGLESRDYLLSNN
LGGATDDWIASTSSYNRNLADKIPGFNLKLVLPYELNGNAKTRHARTTYL
GGWGISKDAKDPVSLIKYFDYWYSVEGRRLWNFGIEGSEYTLVDGKPVFT
DKVLKNPDGKTPLAVLREVGAQYRLGAFQDAQYELGWASESAKAGYKYYM
DNDVVLDELPILKYTKEKSKEFVSIDTAMRAVVEEKAQQWILGSGDIDKE
WDAYIKRLENLGLSKAEQIQNEAF
Ligand information
Ligand IDGCD
InChIInChI=1S/C6H8O6/c7-2-1-3(5(9)10)12-6(11)4(2)8/h1-2,4,6-8,11H,(H,9,10)/t2-,4+,6+/m0/s1
InChIKeyIAKKJSVSFCTLRY-YKKSOZKNSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6C1=C(OC(C(C1O)O)O)C(=O)O
CACTVS 3.370O[C@@H]1OC(=C[C@H](O)[C@H]1O)C(O)=O
CACTVS 3.370O[CH]1OC(=C[CH](O)[CH]1O)C(O)=O
OpenEye OEToolkits 1.7.6C1=C(O[C@H]([C@@H]([C@H]1O)O)O)C(=O)O
ACDLabs 12.01O=C(O)C=1OC(O)C(O)C(O)C=1
FormulaC6 H8 O6
Name4-deoxy-alpha-L-threo-hex-4-enopyranuronic acid;
4,5-DEHYDRO-D-GLUCURONIC ACID;
4-deoxy-alpha-L-threo-hex-4-enuronic acid;
4-deoxy-L-threo-hex-4-enuronic acid;
4-deoxy-threo-hex-4-enuronic acid
ChEMBL
DrugBankDB02305
ZINC
PDB chain5gub Chain D Residue 2 [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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PDB5gub A bacterial ABC transporter enables import of mammalian host glycosaminoglycans
Resolution1.78 Å
Binding residue
(original residue number in PDB)		W284 S287 L389 Q405 Y409 E410
Binding residue
(residue number reindexed from 1)		W258 S261 L363 Q379 Y383 E384
Annotation score4
Binding affinityPDBbind-CN: -logKd/Ki=6.20,IC50=0.635uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0046872 metal ion binding

View graph for
Molecular Function
External links
PDB RCSB:5gub, PDBe:5gub, PDBj:5gub
PDBsum5gub
PubMed28432302
UniProtD1AWE0

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