Structure of PDB 4n9l Chain A Binding Site BS01

Receptor Information
>4n9l Chain A (length=256) Species: 1402 (Bacillus licheniformis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DDFAKLEEQFDAKLGIFALDTGTNRTVAYRPDERFAFASTIKALTVGVLL
QQKSIEDLNQRITYTRDDLVNYNPITEKHVDTGMTLKELADASLRYSDNA
AQNLILKQIGGPESLKKELRKIGDEVTNPERFSPELNEVNPGETQDTSTA
RALVTSLRAFALEDKLPSEKRELLIDWMKRNTTGDALIRAGVPDGWEVAD
KTGAASYGTRNDIAIIWPPKGDPVVLAVLSSRDKKDAKYDDKLIAEATKV
VMKALN
Ligand information
Ligand IDDWZ
InChIInChI=1S/C17H27N3O5S/c1-8-13(11(7-21)9(2)22)19-14(17(24)25)15(8)26-10-5-12(18-6-10)16(23)20(3)4/h7-13,15,18,22H,5-6H2,1-4H3,(H,24,25)/t8-,9-,10+,11-,12+,13-,15+/m1/s1
InChIKeyUUIYVKJXUXGPKB-VGWSNGFZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1C(C(=NC1C(C=O)C(C)O)C(=O)O)SC2CC(NC2)C(=O)N(C)C
CACTVS 3.385C[C@@H](O)[C@@H](C=O)[C@@H]1N=C([C@@H](S[C@@H]2CN[C@@H](C2)C(=O)N(C)C)[C@@H]1C)C(O)=O
OpenEye OEToolkits 2.0.7C[C@H]1[C@@H](C(=N[C@H]1[C@H](C=O)[C@@H](C)O)C(=O)O)S[C@H]2C[C@H](NC2)C(=O)N(C)C
CACTVS 3.385C[CH](O)[CH](C=O)[CH]1N=C([CH](S[CH]2CN[CH](C2)C(=O)N(C)C)[CH]1C)C(O)=O
ACDLabs 12.01CN(C)C(=O)C1CC(SC2C(C)C(N=C2C(=O)O)C(C=O)C(C)O)CN1
FormulaC17 H27 N3 O5 S
Name(2S,3R,4S)-4-{[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-2-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-3-methyl-3,4-dihydro-2H-pyrrole-5-carboxylic acid;
Meropenem, bound form
ChEMBL
DrugBank
ZINCZINC000058655603
PDB chain4n9l Chain A Residue 400 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4n9l Perturbing the General Base Residue Glu166 in the Active Site of Class A beta-Lactamase Leads to Enhanced Carbapenem Binding and Acylation
Resolution2.3 Å
Binding residue
(original residue number in PDB)		S70 S130 N132 T235 G236 A237 Y274
Binding residue
(residue number reindexed from 1)		S39 S97 N99 T202 G203 A204 Y239
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) S70 K73 S130 S166 K234 A237
Catalytic site (residue number reindexed from 1) S39 K42 S97 S133 K201 A204
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
Cellular Component
GO:0005886 plasma membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4n9l, PDBe:4n9l, PDBj:4n9l
PDBsum4n9l
PubMed25020031
UniProtP00808|BLAC_BACLI Beta-lactamase (Gene Name=penP)

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