Structure of PDB 3lce Chain A Binding Site BS01

Receptor Information
>3lce Chain A (length=245) Species: 287 (Pseudomonas aeruginosa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SITENTSWNKEFSAEAVNGVFVLCKSSSKSCATNDLARASKEYLPASTFK
IPNAIIGLETGVIKNEHQVFKWDGKPRAMKQWERDLTLRGAIQVSAVPVF
QQIAREVGEVRMQKYLKKFSYGNQNISGGIDKFWLEGQLRISAVNQVEFL
ESLYLNKLSASKENQLIVKEALVTEAAPEYLVHSKTGFSGVGTESNPGVA
WWVGWVEKETEVYFFAFNMDIDNESKLPLRKSIPTKIMESEGIIG
Ligand information
Ligand IDLCE
InChIInChI=1S/C8H8Cl2O4S/c1-14-7-3(6(12)13)2-4(11)8(9,10)5(2)15-7/h2-3,5,7H,1H3,(H,12,13)/t2-,3-,5-,7-/m0/s1
InChIKeyPELFTKQNZKVHIO-NXTKUWPGSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0COC1C(C2C(S1)C(C2=O)(Cl)Cl)C(=O)O
ACDLabs 12.01O=C(O)C1C2C(=O)C(Cl)(Cl)C2SC1OC
CACTVS 3.370CO[CH]1S[CH]2[CH]([CH]1C(O)=O)C(=O)C2(Cl)Cl
OpenEye OEToolkits 1.7.0CO[C@@H]1[C@@H]([C@@H]2[C@H](S1)C(C2=O)(Cl)Cl)C(=O)O
CACTVS 3.370CO[C@H]1S[C@H]2[C@@H]([C@H]1C(O)=O)C(=O)C2(Cl)Cl
FormulaC8 H8 Cl2 O4 S
Name(1S,3S,4S,5S)-7,7-dichloro-3-methoxy-2-thiabicyclo[3.2.0]heptan-6-one-4-carboxylic acid;
(1S,3S,4S,5S)-7,7-dichloro-3-methoxy-6-oxo-2-thiabicyclo[3.2.0]heptane-4-carboxylic acid
ChEMBL
DrugBank
ZINCZINC000058639102
PDB chain3lce Chain A Residue 269 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB3lce Cyclobutanone Analogues of beta-Lactams Revisited: Insights into Conformational Requirements for Inhibition of Serine- and Metallo-beta-Lactamases.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		S67 K70 S115 V117 T206 G207 F208 R250
Binding residue
(residue number reindexed from 1)		S47 K50 S95 V97 T186 G187 F188 R230
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=3.81,IC50=156uM
Enzymatic activity
Catalytic site (original residue number in PDB) S67 K70 S115 F120 W154 F208
Catalytic site (residue number reindexed from 1) S47 K50 S95 F100 W134 F188
Enzyme Commision number 3.5.2.6: beta-lactamase.
Gene Ontology
Molecular Function
GO:0008658 penicillin binding
GO:0008800 beta-lactamase activity
GO:0016787 hydrolase activity
Biological Process
GO:0017001 antibiotic catabolic process
GO:0046677 response to antibiotic
GO:0071555 cell wall organization

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3lce, PDBe:3lce, PDBj:3lce
PDBsum3lce
PubMed20141132
UniProtP14489|BLO10_PSEAI Beta-lactamase OXA-10 (Gene Name=bla)

[Back to BioLiP]