Structure of PDB 4nq5 Chain A Binding Site BS03

Receptor Information
>4nq5 Chain A (length=215) Species: 1396 (Bacillus cereus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TVIKNETGTISISQLNKNVWVHTELAVPSNGLVLNTSKGLVLVDSSWDDK
LTKELIEMVEKKFQKRVTDVIITHAHADRIGGIKTLKERGIKAHSTALTA
ELAKKNGYEEPLGDLQTVTNLKFGNMKVETFYPGKGHTEDNIVVWLPQYN
ILVGGCLVKSTSAKDLGNVADAYVNEWSTSIENVLKRYRNINAVVPGHGE
VGDKGLLLHTLDLLK
Ligand information
Ligand ID3C7
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-/m0/s1
InChIKeyZTWVMVSSSBGFHH-JKUQZMGJSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2C1C(N2C(S1)CSC2CS)C(=O)O
OpenEye OEToolkits 1.9.2C1[C@H](N2[C@@H](S1)CS[C@@H]2CS)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
FormulaC7 H11 N O2 S3
Name(3R,5R,7aS)-5-(sulfanylmethyl)tetrahydro[1,3]thiazolo[4,3-b][1,3]thiazole-3-carboxylic acid
ChEMBLCHEMBL4639950
DrugBank
ZINCZINC000098208425
PDB chain4nq5 Chain A Residue 303 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4nq5 Inhibition of metallo-lactamases with bicyclic compounds
Resolution2.29 Å
Binding residue
(original residue number in PDB)		W59 H88 D90 H149 G179 N180 H210
Binding residue
(residue number reindexed from 1)		W47 H76 D78 H137 G167 N168 H198
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H86 H88 D90 H149 C168 K171 N180 H210
Catalytic site (residue number reindexed from 1) H74 H76 D78 H137 C156 K159 N168 H198
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:4nq5, PDBe:4nq5, PDBj:4nq5
PDBsum4nq5
PubMed
UniProtP04190|BLA2_BACCE Metallo-beta-lactamase type 2 (Gene Name=blm)

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