Structure of PDB 1bul Chain A Binding Site BS01

Receptor Information
>1bul Chain A (length=265) Species: 550 (Enterobacter cloacae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NTKGIDEIKNLETDFNGRIGVYALDTGSGKSFSYRANERFPLCSSFKGFL
AAAVLKGSQDNRLNLNQIVNYNTRSLEFHSPITTKYKDNGMSLGDMAAAA
LQYSDNGATNIILERYIGGPEGMTKFMRSIGDEDFRLDRWELDLNTAIPG
DERDTSTPAAVAKSLKTLALGNILSEHEKETYQTWLKGNTTGAARIRASV
PSDWVVGDKTGSCGAYGTANDYAVVWPKNRAPLIISVYTTKNEKEAKHED
KVIAEASRIAIDNLK
Ligand information
Ligand IDAP3
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-/m1/s1
InChIKeyMAATUKZAHQWKEG-DSYKOEDSSA-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)[CH]([CH]1N[CH](C(O)=O)C(C)(C)S1)C(O)=O
CACTVS 3.341CC(C)(O)[C@H]([C@@H]1N[C@@H](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
Name2-(1-CARBOXY-2-HYDROXY-2-METHYL-PROPYL)-5,5-DIMETHYL-THIAZOLIDINE-4-CARBOXYLIC ACID
ChEMBL
DrugBank
ZINCZINC000005963859
PDB chain1bul Chain A Residue 292 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1bul Inhibition of the Nmc-A B-Lactamase by a Penicillanic Acid Derivative, and the Structural Bases for the Increase in Substrate Profile of This Antibiotic Resistance Enzyme
Resolution1.89 Å
Binding residue
(original residue number in PDB)		S70 S130 N132 N170 T235 S237
Binding residue
(residue number reindexed from 1)		S44 S104 N106 N145 T210 S212
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) S70 K73 S130 E166 K234 S237
Catalytic site (residue number reindexed from 1) S44 K47 S104 E141 K209 S212
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1bul, PDBe:1bul, PDBj:1bul
PDBsum1bul
PubMed
UniProtP52663|BLAN_ENTCL Imipenem-hydrolyzing beta-lactamase (Gene Name=nmcA)

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