Structure of PDB 5ne2 Chain A Binding Site BS01

Receptor Information
>5ne2 Chain A (length=270) Species: 40324 (Stenotrophomonas maltophilia) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NAPTDAAITAASDFAALEKACAGRLGVTLLDTASGRRIGHRQDERFPMCS
TFKSMLAATVLSQAERMPALLDRRVPVGEADLLSHAPVTRRHAGKDMTVR
DLCRATIITSDNTAANLLFGVVGGPPAVTAFLRASGDTVSRSDRLEPELN
SFAKGDPRDTTTPAAMAATLQRVVLGEVLQPASRQQLADWLIDNETGDAC
LRAGLGKRWRVGDKTGSNGEDARNDIAVLWPVAGGAPWVLTAYLQAGAIS
YEQRASVLAQVGRIADRLIG
Ligand information
Ligand IDDGL
InChIInChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m1/s1
InChIKeyWHUUTDBJXJRKMK-GSVOUGTGSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0C(CC(=O)O)[C@H](C(=O)O)N
ACDLabs 12.01O=C(O)C(N)CCC(=O)O
OpenEye OEToolkits 1.7.0C(CC(=O)O)C(C(=O)O)N
CACTVS 3.370N[C@H](CCC(O)=O)C(O)=O
CACTVS 3.370N[CH](CCC(O)=O)C(O)=O
FormulaC5 H9 N O4
NameD-GLUTAMIC ACID
ChEMBLCHEMBL76232
DrugBankDB02517
ZINCZINC000000895124
PDB chain5ne2 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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PDB5ne2 Structural/mechanistic insights into the efficacy of nonclassical beta-lactamase inhibitors against extensively drug resistant Stenotrophomonas maltophilia clinical isolates.
Resolution1.19 Å
Binding residue
(original residue number in PDB)		S70 H105 S130 G236 S237
Binding residue
(residue number reindexed from 1)		S50 H85 S110 G216 S217
Annotation score1
Binding affinityMOAD: Ki=84pM
Enzymatic activity
Catalytic site (original residue number in PDB) S70 K73 S130 E166 K234 S237
Catalytic site (residue number reindexed from 1) S50 K53 S110 E146 K214 S217
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:5ne2, PDBe:5ne2, PDBj:5ne2
PDBsum5ne2
PubMed28876489
UniProtQ9RBQ1

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