Structure of PDB 5ewa Chain B Binding Site BS03

Receptor Information
>5ewa Chain B (length=219) Species: 615 (Serratia marcescens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLPDLKIEKLDEGVYVHTSFEEVNGWGVVPKHGLVVLVNAEAYLIDTPFT
AKDTEKLVTWFVERGYKIKGSISSHFHSDSTGGIEWLNSRSIPTYASELT
NELLKKDGKVQATNSFSGVNYWLVKNKIEVFYPGPGHTPDNVVVWLPERK
ILFGGCFIKPYGLGNLGDANIEAWPKSAKLLKSKYGKAKLVVPSHSEVGD
ASLLKLTLEQAVKGLNESK
Ligand information
Ligand ID9BZ
InChIInChI=1S/C9H15NO2S3/c1-9(2)7(8(11)12)10-5(3-13)14-4-6(10)15-9/h5-7,13H,3-4H2,1-2H3,(H,11,12)/t5-,6+,7-/m1/s1
InChIKeyIKSIYRPSHTUWIX-DSYKOEDSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4CC1(C(N2C(S1)CSC2CS)C(=O)O)C
OpenEye OEToolkits 2.0.4CC1([C@H](N2[C@@H](S1)CS[C@@H]2CS)C(=O)O)C
CACTVS 3.385CC1(C)S[CH]2CS[CH](CS)N2[CH]1C(O)=O
CACTVS 3.385CC1(C)S[C@H]2CS[C@H](CS)N2[C@@H]1C(O)=O
FormulaC9 H15 N O2 S3
Name(3~{R},5~{R},7~{a}~{S})-2,2-dimethyl-5-(sulfanylmethyl)-3,5,7,7~{a}-tetrahydro-[1,3]thiazolo[4,3-b][1,3]thiazole-3-carboxylic acid;
L-VC26
ChEMBLCHEMBL5194313
DrugBank
ZINCZINC000261113641
PDB chain5ewa Chain B Residue 303 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5ewa Cross-class metallo-beta-lactamase inhibition by bisthiazolidines reveals multiple binding modes.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		W28 D81 K161 N167 H197
Binding residue
(residue number reindexed from 1)		W26 D79 K159 N165 H195
Annotation score1
Binding affinityMOAD: Ki=15uM
Enzymatic activity
Catalytic site (original residue number in PDB) H77 H79 D81 H139 C158 K161 N167 H197
Catalytic site (residue number reindexed from 1) H75 H77 D79 H137 C156 K159 N165 H195
Enzyme Commision number 3.5.2.6: beta-lactamase.
Gene Ontology
Molecular Function
GO:0008270 zinc ion binding
GO:0008800 beta-lactamase activity
GO:0016787 hydrolase activity
GO:0046872 metal ion binding
Biological Process
GO:0017001 antibiotic catabolic process
GO:0046677 response to antibiotic
Cellular Component
GO:0042597 periplasmic space

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5ewa, PDBe:5ewa, PDBj:5ewa
PDBsum5ewa
PubMed27303030
UniProtP52699|BLAB_SERMA Metallo-beta-lactamase type 2

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