Structure of PDB 5aa4 Chain A Binding Site BS01

Receptor Information
>5aa4 Chain A (length=418) Species: 1402513 (Pseudomonas aeruginosa BWHPSA013) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EGVLRVITRNSPATYFQDRNGETGFEYELAKRFAERLGVELKIETADNLD
DLYAQLSREGGPALAAAGLTPGREDDASVRYSHTYLDVTPQIIYRNGQQR
PTRPEDLVGKRIMVLKGSSHAEQLAELKKQYPELKYEESDAVEVVDLLRM
VDVGDIDLTLVDSNELAMNQVYFPNVRVAFDFGEARGLAWALPGGDDDSL
MNEVNAFLDQAKKEGLLQRLKDRYYGHVDVLGYVGAYTFAQHLQQRLPRY
ESHFKQSGKQKDTDWRLLAAIGYQESLWQPGATSKTGVRGLMMLTNRTAQ
AMGVSNRLDPKQSIQGGSKYFVQIRSELPESIKEPDRSWFALAAYNIGGA
HLEDARKMAEKEGLNPNKWLDVKKMLPRLAQKQWYAKTRYGYARGGETVH
FVQNVRRYYDILTWVTQP
Ligand information
Ligand ID6X4
InChIInChI=1S/C20H36N6O8/c1-10(16(22)29)23-19(32)13(6-4-5-9-21)25-15(28)8-7-14(20(33)34)26-17(30)11(2)24-18(31)12(3)27/h10-14,27H,4-9,21H2,1-3H3,(H2,22,29)(H,23,32)(H,24,31)(H,25,28)(H,26,30)(H,33,34)/p+1/t10-,11+,12-,13-,14-/m1/s1
InChIKeyNEROIIRQSNQGCX-XVIXHAIJSA-O
SMILES
SoftwareSMILES
CACTVS 3.385C[C@@H](O)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@H](CCCC[NH3+])C(=O)N[C@H](C)C(N)=O)C(O)=O
OpenEye OEToolkits 2.0.6CC(C(=O)N)NC(=O)C(CCCC[NH3+])NC(=O)CCC(C(=O)O)NC(=O)C(C)NC(=O)C(C)O
OpenEye OEToolkits 2.0.6C[C@H](C(=O)N)NC(=O)C(CCCC[NH3+])NC(=O)CC[C@H](C(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](C)O
CACTVS 3.385C[CH](O)C(=O)N[CH](C)C(=O)N[CH](CCC(=O)N[CH](CCCC[NH3+])C(=O)N[CH](C)C(N)=O)C(O)=O
FormulaC20 H37 N6 O8
Name
ChEMBL
DrugBank
ZINC
PDB chain5aa4 Chain A Residue 1458 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5aa4 Activation by Allostery in Cell-Wall Remodeling by a Modular Membrane-Bound Lytic Transglycosylase from Pseudomonas aeruginosa.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		R50 A54 F66 L90 Y94 G109 L110 T111 L127 V155 L156 S159 S160 H161 V185 L201 D203 N205 E206 M209 L229 Y266
Binding residue
(residue number reindexed from 1)		R9 A13 F25 L49 Y53 G68 L69 T70 L86 V114 L115 S118 S119 H120 V144 L160 D162 N164 E165 M168 L188 Y225
Annotation score1
Enzymatic activity
Enzyme Commision number 4.2.2.n1: peptidoglycan lytic exotransglycosylase.
Gene Ontology
Molecular Function
GO:0008933 lytic transglycosylase activity
GO:0016829 lyase activity
GO:0016837 carbon-oxygen lyase activity, acting on polysaccharides
Biological Process
GO:0000270 peptidoglycan metabolic process
GO:0009253 peptidoglycan catabolic process
GO:0016998 cell wall macromolecule catabolic process
GO:0071555 cell wall organization
Cellular Component
GO:0009279 cell outer membrane
GO:0016020 membrane

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:5aa4, PDBe:5aa4, PDBj:5aa4
PDBsum5aa4
PubMed27618662
UniProtA0A1I9GEN8

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