Structure of PDB 4bpa Chain B Binding Site BS02

Receptor Information
>4bpa Chain B (length=241) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SGPRLNTDYTSANQDSRVQFIVLHYTSTDLPHSLGILTHGGVSAHYLIGD
DEPATVYRLVDENRRAWHAGVSEWQGRTWLNATSIGIEIVNQGYRDTPQG
RVWYPFSEAQIQALIPLLKDIAKRHGITPDRIIGHSDIAPGRKVDPGPLF
PWKRLADAGLVPWPKPGELARRLAELNGQLPDVRWFQQQLARHGYLVPQT
GELEKDTRDVIGAFQMKYRPARFDGEPDLETAALLLAVPTS
Ligand information
Ligand IDAMU
InChIInChI=1S/C11H19NO8/c1-4(10(16)17)19-9-7(12-5(2)14)11(18)20-6(3-13)8(9)15/h4,6-9,11,13,15,18H,3H2,1-2H3,(H,12,14)(H,16,17)/t4-,6-,7-,8-,9-,11-/m1/s1
InChIKeyMNLRQHMNZILYPY-YVNCZSHWSA-N
SMILES
SoftwareSMILES
CACTVS 3.341C[CH](O[CH]1[CH](O)[CH](CO)O[CH](O)[CH]1NC(C)=O)C(O)=O
ACDLabs 10.04O=C(O)C(OC1C(O)C(OC(O)C1NC(=O)C)CO)C
OpenEye OEToolkits 1.5.0CC(C(=O)O)OC1C(C(OC(C1O)CO)O)NC(=O)C
CACTVS 3.341C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]1NC(C)=O)C(O)=O
OpenEye OEToolkits 1.5.0C[C@H](C(=O)O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1O)CO)O)NC(=O)C
FormulaC11 H19 N O8
NameN-acetyl-beta-muramic acid;
N-acetyl-muramic acid;
BETA-N-ACETYLMURAMIC ACID
ChEMBL
DrugBank
ZINCZINC000004095908
PDB chain4bpa Chain C Residue 3 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4bpa Reaction Products and the X-Ray Structure of Ampdh2, a Virulence Determinant of Pseudomonas Aeruginosa.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		Y112 R119 W121 P158 G159 V162
Binding residue
(residue number reindexed from 1)		Y94 R101 W103 P140 G141 V144
Annotation score4
Enzymatic activity
Enzyme Commision number 3.5.1.28: N-acetylmuramoyl-L-alanine amidase.
Gene Ontology
Molecular Function
GO:0008745 N-acetylmuramoyl-L-alanine amidase activity
GO:0046872 metal ion binding
Biological Process
GO:0009253 peptidoglycan catabolic process
GO:0009254 peptidoglycan turnover
Cellular Component
GO:0009276 Gram-negative-bacterium-type cell wall
GO:0019867 outer membrane

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4bpa, PDBe:4bpa, PDBj:4bpa
PDBsum4bpa
PubMed23819763
UniProtQ9HT86

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