Structure of PDB 8q2o Chain A Binding Site BS12

Receptor Information
>8q2o Chain A (length=460) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSSHHHHHHSSGLVPRGSHMANSGEAPKNFGLDVKITGESENDRDLGTAP
GGTLNDIGIDLRPWAFGQWGDWSAYFMGQAVAATDTIETDTLQSDTNDGR
EPDKSYLAAREFWVDYAGLTAYPGEHLRFGRQRLREDSGQWQDTNIEALN
WSFETTLLNAHAGVAQRFSEYRTDLDELAPEDKDRTHVFGDISTQWAPHH
RIGVRIHHADDSGHLRRPGEEVDNLDKTYTGQLTWLGIEATGDAYNYRSS
MPLNYWASATWLTGDRDNLTTTTVDDRRIATGKQSGDVNAFGVDLGLRWN
IDEQWKAGVGYARGSGGGKDGEEQFQQTGLESNRSNFTGTRSRVHRFGEA
FRGELSNLQAATLFGSWQLREDYDASLVYHKFWRVDDDSDIGTSGINAAL
QPGEKDIGQELDLVVTKYFKVDEPSALIRFRGGLFKPGDAYGPGTDSTMH
RAFVDFIWRF
Ligand information
Ligand IDIRY
InChIInChI=1S/C17H34O4Se/c1-2-3-4-9-12-22-13-10-7-5-6-8-11-17(20)21-15-16(19)14-18/h16,18-19H,2-15H2,1H3/t16-/m0/s1
InChIKeyNDMGORYXSUYATF-INIZCTEOSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCCCCC[Se]CCCCCCCC(=O)OC[C@@H](O)CO
OpenEye OEToolkits 2.0.7CCCCCC[Se]CCCCCCCC(=O)OC[C@H](CO)O
CACTVS 3.385CCCCCC[Se]CCCCCCCC(=O)OC[CH](O)CO
OpenEye OEToolkits 2.0.7CCCCCC[Se]CCCCCCCC(=O)OCC(CO)O
FormulaC17 H34 O4 Se
Name[(2~{S})-2,3-bis(oxidanyl)propyl] 8-hexylselanyloctanoate
ChEMBL
DrugBank
ZINC
PDB chain8q2o Chain A Residue 518 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8q2o Se-MAG Is a Convenient Additive for Experimental Phasing and Structure Determination of Membrane Proteins Crystallised by the Lipid Cubic Phase (In Meso) Method
Resolution1.7 Å
Binding residue
(original residue number in PDB)		W170 H180 D210 I225
Binding residue
(residue number reindexed from 1)		W151 H161 D191 I206
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0042121 alginic acid biosynthetic process
Cellular Component
GO:0009279 cell outer membrane

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Biological Process
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Cellular Component
External links
PDB RCSB:8q2o, PDBe:8q2o, PDBj:8q2o
PDBsum8q2o
PubMed
UniProtP18895|ALGE_PSEAE Alginate production protein AlgE (Gene Name=algE)

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