Structure of PDB 1k54 Chain B Binding Site BS01

Receptor Information
>1k54 Chain B (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 IDHOQ
InChIInChI=1S/C11H19NO5S/c1-10(2,17)5(8(13)14)7-12-6(9(15)16)11(3,4)18-7/h5-7,12,17H,1-4H3,(H,13,14)(H,15,16)/t5-,6-,7+/m0/s1
InChIKeyMAATUKZAHQWKEG-LYFYHCNISA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(O)C(C(O)(C)C)C1SC(C(C(=O)O)N1)(C)C
CACTVS 3.341CC(C)(O)[C@@H]([C@@H]1N[C@@H](C(O)=O)C(C)(C)S1)C(O)=O
CACTVS 3.341CC(C)(O)[CH]([CH]1N[CH](C(O)=O)C(C)(C)S1)C(O)=O
OpenEye OEToolkits 1.5.0CC1([C@@H](N[C@H](S1)[C@@H](C(=O)O)C(C)(C)O)C(=O)O)C
OpenEye OEToolkits 1.5.0CC1(C(NC(S1)C(C(=O)O)C(C)(C)O)C(=O)O)C
FormulaC11 H19 N O5 S
Name(1R)-2-(1-CARBOXY-2-HYDROXY-2-METHYL-PROPYL)-5,5-DIMETHYL-THIAZOLIDINE-4-CARBOXYLIC ACID
ChEMBL
DrugBank
ZINCZINC000005963856
PDB chain1k54 Chain B Residue 967 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1k54 Critical involvement of a carbamylated lysine in catalytic function of class D beta-lactamases.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		A66 S67 K70 W102 V117 G207 F208
Binding residue
(residue number reindexed from 1)		A46 S47 K50 W82 V97 G187 F188
Annotation score1
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:1k54, PDBe:1k54, PDBj:1k54
PDBsum1k54
PubMed11724923
UniProtP14489|BLO10_PSEAI Beta-lactamase OXA-10 (Gene Name=bla)

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