Structure of PDB 8isp Chain A Binding Site BS01

Receptor Information
>8isp Chain A (length=259) Species: 1793721 (Stenotrophomonas sp. KCTC 12332) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DADFATLEKTSGGRLGVCLWHPASGARYGHRMDERFPMCSTVKFPLAAAI
LHRVDAGKLSLDQRVAVRQGDIISHSPFTERHVGKDMTVRDLCRATLIIS
DNAAANLLLPLIDGPAGLTAFLQAQGDRITVSARNQPELNHFAPGDPRDT
TSPAAMAGNLQRFLLGDVLSPASRQQLADWLIDNQTGDARLRAGLPQGWR
VGDKTGSNGQDTSNDIAALWPLAGGAPWLLSCYLQGSALDDDGRDGILRQ
VGELAGARL
Ligand information
Ligand IDQ53
InChIInChI=1S/C16H19N3O5S/c1-8-7-25-14(19-11(8)15(21)22)12(16(23)24)18-13(20)10(17)9-5-3-2-4-6-9/h2-6,10,12,14,19H,7,17H2,1H3,(H,18,20)(H,21,22)(H,23,24)/t10-,12+,14-/m1/s1
InChIKeyMSGWVKZSYIMFHD-SCDSUCTJSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC1=C(N[C@H](SC1)[C@H](NC(=O)[C@H](N)c2ccccc2)C(O)=O)C(O)=O
OpenEye OEToolkits 2.0.7CC1=C(NC(SC1)C(C(=O)O)NC(=O)C(c2ccccc2)N)C(=O)O
OpenEye OEToolkits 2.0.7CC1=C(N[C@H](SC1)[C@@H](C(=O)O)NC(=O)[C@@H](c2ccccc2)N)C(=O)O
CACTVS 3.385CC1=C(N[CH](SC1)[CH](NC(=O)[CH](N)c2ccccc2)C(O)=O)C(O)=O
FormulaC16 H19 N3 O5 S
Name (R)-2-((R)-((R)-2-amino-2-phenylacetamido)(carboxy)methyl)-5-methyl-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid;
cephalexin
ChEMBL
DrugBank
ZINC
PDB chain8isp Chain A Residue 301 [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]
PDB8isp Characterization of the extended substrate spectrum of the class A beta-lactamase CESS-1 from Stenotrophomonas sp. and structure-based investigation into its substrate preference.
Resolution2.11 Å
Binding residue
(original residue number in PDB)		S70 H105 S130 N132 R220 T235 G236 S237
Binding residue
(residue number reindexed from 1)		S40 H75 S100 N102 R190 T205 G206 S207
Annotation score1
Enzymatic activity
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:8isp, PDBe:8isp, PDBj:8isp
PDBsum8isp
PubMed38588869
UniProtA0A126NGE0

[Back to BioLiP]