Structure of PDB 4y13 Chain A Binding Site BS01

Receptor Information
>4y13 Chain A (length=244) Species: 83334 (Escherichia coli O157:H7) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MQDTDFFSWRRTMLLRFQRMETAEEVYHEIELQAQQLEYDYYSLCVRHPV
PFTRPKVAFYTNYPEAWVSYYQAKNFLAIDPVLNPENFSQGHLMWNDDLF
NEAQPLWEAARAHGLRRGVTQYLMLPNRALGFLSFSRCSAREIPILSDEL
QLKMQLLVRESLMALMRLNDEIVMTPEMNFSKREKEILRWTAEGKTSAEI
AMILSISENTVNFHQKNMQKKINAPNKTQVACYAAATGLIHHHH
Ligand information
Ligand ID480
InChIInChI=1S/C11H22O4/c1-2-3-4-5-6-7-11(14)15-9-10(13)8-12/h10,12-13H,2-9H2,1H3/t10-/m0/s1
InChIKeyGHBFNMLVSPCDGN-JTQLQIEISA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCCCCCCC(=O)OC[C@@H](O)CO
ACDLabs 12.01O=C(OCC(O)CO)CCCCCCC
OpenEye OEToolkits 1.9.2CCCCCCCC(=O)OCC(CO)O
CACTVS 3.385CCCCCCCC(=O)OC[CH](O)CO
OpenEye OEToolkits 1.9.2CCCCCCCC(=O)OC[C@H](CO)O
FormulaC11 H22 O4
Name(2S)-2,3-dihydroxypropyl octanoate
ChEMBL
DrugBank
ZINCZINC000008674155
PDB chain4y13 Chain A Residue 303 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4y13 Structural and Mechanistic Roles of Novel Chemical Ligands on the SdiA Quorum-Sensing Transcription Regulator.
Resolution3.096 Å
Binding residue
(original residue number in PDB)		S43 C45 F59 Y63 D80 V82 W95 S134
Binding residue
(residue number reindexed from 1)		S43 C45 F59 Y63 D80 V82 W95 S134
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0006355 regulation of DNA-templated transcription

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Molecular Function
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Biological Process
External links
PDB RCSB:4y13, PDBe:4y13, PDBj:4y13
PDBsum4y13
PubMed25827420
UniProtQ8XBD0

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