Structure of PDB 5ybh Chain B Binding Site BS01

Receptor Information
>5ybh Chain B (length=340) Species: 623 (Shigella flexneri) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSHMHTQVGRGLLGAVVNPLGEVTDKFAVTDNSEILYRPVDNAPPLYSER
AAIEKPFLTGIKVIDSLLTCGEGQRMGIFASAGCGKTFLMNMLIEHSGAD
IYVIGLIGERGREVTETVDYLKNSEKKSRCVLVYATSDYSSVDRCNAAYI
ATAIAEFFRTEGHKVALFIDSLTRYARALRDVALAAGESPARRGYPVSVF
DSLPRLLERPGKLKAGGSITAFYTVLLEDDDFADPLAEEVRSILDGHIYL
SRNLAQKGQFPAIDSLKSISRVFTQVVDEKHRIMAAAFRELLSEIEELRT
IISQDKIYNKISVVESFLKQDYRLGFTYEQTMELIGETIR
Ligand information
Ligand IDMG
InChIInChI=1S/Mg/q+2
InChIKeyJLVVSXFLKOJNIY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Mg+2]
CACTVS 3.341[Mg++]
FormulaMg
NameMAGNESIUM ION
ChEMBL
DrugBankDB01378
ZINC
PDB chain5ybh Chain B Residue 503 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5ybh Structural Insight Into Conformational Changes Induced by ATP Binding in a Type III Secretion-Associated ATPase FromShigella flexneri
Resolution2.5 Å
Binding residue
(original residue number in PDB)		G177 A178 Y181 K205
Binding residue
(residue number reindexed from 1)		G98 A99 Y102 K126
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) K165 E188 R189 R350
Catalytic site (residue number reindexed from 1) K86 E109 R110 R271
Enzyme Commision number 7.4.2.8: protein-secreting ATPase.
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0016887 ATP hydrolysis activity
Biological Process
GO:0009058 biosynthetic process
GO:0030254 protein secretion by the type III secretion system
Cellular Component
GO:0005737 cytoplasm
GO:0030257 type III protein secretion system complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5ybh, PDBe:5ybh, PDBj:5ybh
PDBsum5ybh
PubMed30013545
UniProtP0A1C1|SCTN_SHIFL Type 3 secretion system ATPase (Gene Name=sctN)

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