Structure of PDB 8isq Chain A Binding Site BS01

Receptor Information
>8isq Chain A (length=261) Species: 1793721 (Stenotrophomonas sp. KCTC 12332) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VSDADFATLEKTSGGRLGVCLWHPASGARYGHRMDERFPMCSTVKFPLAA
AILHRVDAGKLSLDQRVAVRQGDIISHSPFTERHVGKDMTVRDLCRATLI
ISDNAAANLLLPLIDGPAGLTAFLQAQGDRITVSARNQPELNHFAPGDPR
DTTSPAAMAGNLQRFLLGDVLSPASRQQLADWLIDNQTGDARLRAGLPQG
WRVGDKTGSNGQDTSNDIAALWPLAGGAPWLLSCYLQGSALDDDGRDGIL
RQVGELAGARL
Ligand information
Ligand IDZZ7
InChIInChI=1S/C16H21N3O5S/c1-16(2)11(15(23)24)19-13(25-16)10(14(21)22)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,13,19H,17H2,1-2H3,(H,18,20)(H,21,22)(H,23,24)/t9-,10+,11+,13-/m1/s1
InChIKeyKDAWOPKDXRJNHV-MPPDQPJWSA-N
SMILES
SoftwareSMILES
CACTVS 3.352CC1(C)S[C@@H](N[C@H]1C(O)=O)[C@H](NC(=O)[C@H](N)c2ccccc2)C(O)=O
ACDLabs 10.04O=C(NC(C(=O)O)C1SC(C(N1)C(=O)O)(C)C)C(c2ccccc2)N
OpenEye OEToolkits 1.6.1CC1(C(NC(S1)C(C(=O)O)NC(=O)C(c2ccccc2)N)C(=O)O)C
OpenEye OEToolkits 1.6.1CC1([C@@H](N[C@H](S1)[C@@H](C(=O)O)NC(=O)[C@@H](c2ccccc2)N)C(=O)O)C
CACTVS 3.352CC1(C)S[CH](N[CH]1C(O)=O)[CH](NC(=O)[CH](N)c2ccccc2)C(O)=O
FormulaC16 H21 N3 O5 S
Name(2R,4S)-2-[(R)-{[(2R)-2-amino-2-phenylacetyl]amino}(carboxy)methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid;
AMPICILLIN (open form)
ChEMBLCHEMBL1237008
DrugBank
ZINCZINC000034064298
PDB chain8isq 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]
PDB8isq 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.
Resolution2.24 Å
Binding residue
(original residue number in PDB)		S70 H105 S130 R220 T235 G236 S237 G240
Binding residue
(residue number reindexed from 1)		S42 H77 S102 R192 T207 G208 S209 G211
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:8isq, PDBe:8isq, PDBj:8isq
PDBsum8isq
PubMed38588869
UniProtA0A126NGE0

[Back to BioLiP]