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Structure of PDB 5ev8 Chain D Binding Site BS03

Receptor Information
>5ev8 Chain D (length=218) Species: 615 (Serratia marcescens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LPDLKIEKLDEGVYVHTSFEEVNGWGVVPKHGLVVLVNAEAYLIDTPFTA
KDTEKLVTWFVERGYKIKGSISSHFHSDSTGGIEWLNSRSIPTYASELTN
ELLKKDGKVQATNSFSGVNYWLVKNKIEVFYPGPGHTPDNVVVWLPERKI
LFGGCFIKPYGLGNLGDANIEAWPKSAKLLKSKYGKAKLVVPSHSEVGDA
SLLKLTLEQAVKGLNESK
Ligand information
Ligand ID3R9
InChIInChI=1S/C7H11NO2S3/c9-7(10)4-2-12-6-3-13-5(1-11)8(4)6/h4-6,11H,1-3H2,(H,9,10)/t4-,5+,6-/m1/s1
InChIKeyZTWVMVSSSBGFHH-NGJCXOISSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6C1C(N2C(S1)CSC2CS)C(=O)O
CACTVS 3.385OC(=O)[C@H]1CS[C@@H]2CS[C@@H](CS)N12
ACDLabs 12.01O=C(O)C1N2C(SCC2SC1)CS
CACTVS 3.385OC(=O)[CH]1CS[CH]2CS[CH](CS)N12
OpenEye OEToolkits 1.7.6C1[C@@H](N2[C@H](S1)CS[C@H]2CS)C(=O)O
FormulaC7 H11 N O2 S3
Name(3S,5S,7aR)-5-(sulfanylmethyl)tetrahydro[1,3]thiazolo[4,3-b][1,3]thiazole-3-carboxylic acid
ChEMBLCHEMBL5267944
DrugBank
ZINCZINC000219081771
PDB chain5ev8 Chain D Residue 303 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB5ev8 Cross-class metallo-beta-lactamase inhibition by bisthiazolidines reveals multiple binding modes.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		H79 D81 H139 C158 K161 N167 H197
Binding residue
(residue number reindexed from 1)		H76 D78 H136 C155 K158 N164 H194
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H77 H79 D81 H139 C158 K161 N167 H197
Catalytic site (residue number reindexed from 1) H74 H76 D78 H136 C155 K158 N164 H194
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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Biological Process
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Cellular Component
External links
PDB RCSB:5ev8, PDBe:5ev8, PDBj:5ev8
PDBsum5ev8
PubMed27303030
UniProtP52699|BLAB_SERMA Metallo-beta-lactamase type 2

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