Structure of PDB 4nq6 Chain A Binding Site BS03

Receptor Information
>4nq6 Chain A (length=222) Species: 1396 (Bacillus cereus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KTVIKNETGTISISQLNKNVWVHTELGSFNGEAVPSNGLVLNTSKGLVLV
DSSWDDKLTKELIEMVEKKFQKRVTDVIITHAHADRIGGIKTLKERGIKA
HSTALTAELAKKNGYEEPLGDLQTVTNLKFGNMKVETFYPGKGHTEDNIV
VWLPQYNILVGGCLVKSTSAKDLGNVADAYVNEWSTSIENVLKRYRNINA
VVPGHGEVGDKGLLLHTLDLLK
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 chain4nq6 Chain A Residue 304 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4nq6 Cross-class metallo-beta-lactamase inhibition by bisthiazolidines reveals multiple binding modes.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		F34 W59 H88 D90 H149 C168 H210
Binding residue
(residue number reindexed from 1)		F29 W54 H83 D85 H144 C163 H205
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.28,Ki=53uM
Enzymatic activity
Catalytic site (original residue number in PDB) H86 H88 D90 H149 C168 K171 N180 H210
Catalytic site (residue number reindexed from 1) H81 H83 D85 H144 C163 K166 N175 H205
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:4nq6, PDBe:4nq6, PDBj:4nq6
PDBsum4nq6
PubMed27303030
UniProtP04190|BLA2_BACCE Metallo-beta-lactamase type 2 (Gene Name=blm)

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