Structure of PDB 5eua Chain A Binding Site BS01

Receptor Information
>5eua Chain A (length=263) Species: 287 (Pseudomonas aeruginosa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DFEHAISDLEAHNQAKIGVALVSENGNLIQGYRANERFAMCSTFKLPLAA
LVLSRIDAGEENPERKLHYDSAFLEEYAPAAKRYVATGYMTVTEAIQSAL
QLSDNAAANLLLKEVGGPPLLTKYFRSLGDKVSRLDRIEPTLNTNTPGDE
RDTTTPMSMAQTVSKLIFGDTLTYKSKGQLRRLLIGNQTGDKTIRAGLPD
SWVTGDKTGSCANGGRNDVAFFITTAGKKYVLSVYTNAPELQGEERALLI
ASVAKLARQYVVH
Ligand information
Ligand ID3P7
InChIInChI=1S/C18H18N2O9/c1-9-7-29-17(19-13(9)16(26)27)18(8-21,28-2)20-14(23)12(15(24)25)10-3-5-11(22)6-4-10/h3-6,8,12,17,22H,1,7H2,2H3,(H,20,23)(H,24,25)(H,26,27)/t12-,17-,18+/m1/s1
InChIKeyGOYCBKVVHGALFQ-PJSAGSTRSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(O)C(c1ccc(O)cc1)C(=O)NC(OC)(C=O)C2N=C(\C(=C)CO2)C(=O)O
OpenEye OEToolkits 1.7.6CO[C@@](C=O)([C@@H]1N=C(C(=C)CO1)C(=O)O)NC(=O)[C@@H](c2ccc(cc2)O)C(=O)O
CACTVS 3.385CO[C@@](NC(=O)[C@H](C(O)=O)c1ccc(O)cc1)(C=O)[C@H]2OCC(=C)C(=N2)C(O)=O
CACTVS 3.385CO[C](NC(=O)[CH](C(O)=O)c1ccc(O)cc1)(C=O)[CH]2OCC(=C)C(=N2)C(O)=O
OpenEye OEToolkits 1.7.6COC(C=O)(C1N=C(C(=C)CO1)C(=O)O)NC(=O)C(c2ccc(cc2)O)C(=O)O
FormulaC18 H18 N2 O9
Name(2R)-2-[(1R)-1-{[(2R)-2-carboxy-2-(4-hydroxyphenyl)acetyl]amino}-1-methoxy-2-oxoethyl]-5-methylidene-5,6-dihydro-2H-1,3 -oxazine-4-carboxylic acid;
MOXALACTAM DERIVATIVE (open form)
ChEMBL
DrugBank
ZINCZINC000263620470
PDB chain5eua Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5eua Crystal Structure of the Pseudomonas aeruginosa BEL-1 Extended-Spectrum beta-Lactamase and Its Complexes with Moxalactam and Imipenem.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		S62 K65 Y97 S123 N125 N163 T228 G229 S230 C231
Binding residue
(residue number reindexed from 1)		S42 K45 Y77 S103 N105 N143 T208 G209 S210 C211
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) S62 K65 S123 E159 K227 S230
Catalytic site (residue number reindexed from 1) S42 K45 S103 E139 K207 S210
Enzyme Commision number 3.5.2.6: beta-lactamase.
Gene Ontology
Molecular Function
GO:0008800 beta-lactamase activity
GO:0016787 hydrolase activity
Biological Process
GO:0017001 antibiotic catabolic process
GO:0030655 beta-lactam antibiotic catabolic process
GO:0046677 response to antibiotic

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Molecular Function
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Biological Process
External links
PDB RCSB:5eua, PDBe:5eua, PDBj:5eua
PDBsum5eua
PubMed27671060
UniProtQ3SAW3

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