Structure of PDB 5fqb Chain A Binding Site BS03

Receptor Information
>5fqb Chain A (length=219) Species: 1396 (Bacillus cereus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KTVIKNETGTISISQLNKNVWVHTELGSFAVPSNGLVLNTSKGLVLVDSS
WDDKLTKELIEMVEKKFQKRVTDVIITHAHADRIGGIKTLKERGIKAHST
ALTAELAKKNGYEEPLGDLQTVTNLKFGNMKVETFYPGKGHTEDNIVVWL
PQYNILVGGCLVKSTSAKDLGNVADAYVNEWSTSIENVLKRYRNINAVVP
GHGEVGDKGLLLHTLDLLK
Ligand information
Ligand IDOK3
InChIInChI=1S/C17H18BN2O6/c19-9-10-4-6-11(7-5-10)16(21)20-14-8-12-2-1-3-13(17(22)23)15(12)26-18(14,24)25/h1-7,14,24-25H,8-9,19H2,(H,20,21)(H,22,23)/q-1/t14-/m0/s1
InChIKeyQLXKUYDHLJOWQG-AWEZNQCLSA-N
SMILES
SoftwareSMILES
CACTVS 3.385NCc1ccc(cc1)C(=O)N[C@H]2Cc3cccc(C(O)=O)c3O[B-]2(O)O
OpenEye OEToolkits 2.0.7[B-]1(C(Cc2cccc(c2O1)C(=O)O)NC(=O)c3ccc(cc3)CN)(O)O
OpenEye OEToolkits 2.0.7[B-]1([C@H](Cc2cccc(c2O1)C(=O)O)NC(=O)c3ccc(cc3)CN)(O)O
CACTVS 3.385NCc1ccc(cc1)C(=O)N[CH]2Cc3cccc(C(O)=O)c3O[B-]2(O)O
FormulaC17 H18 B N2 O6
Name(4~{R})-4-[[4-(aminomethyl)phenyl]carbonylamino]-3,3-bis(oxidanyl)-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(10),6,8-triene-10-carboxylic acid
ChEMBLCHEMBL4461260
DrugBank
ZINC
PDB chain5fqb Chain A Residue 297 [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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PDB5fqb Structural basis of metallo-beta-lactamase, serine-beta-lactamase and penicillin-binding protein inhibition by cyclic boronates.
Resolution1.899 Å
Binding residue
(original residue number in PDB)		F65 W90 H119 H121 A122 D123 H199 C224 N236 D239 H266
Binding residue
(residue number reindexed from 1)		F29 W51 H78 H80 A81 D82 H141 C160 N172 D175 H202
Annotation score1
Binding affinityMOAD: ic50=0.3uM
PDBbind-CN: -logKd/Ki=6.52,IC50=0.3uM
Enzymatic activity
Catalytic site (original residue number in PDB) H119 H121 D123 H199 C224 K227 N236 H266
Catalytic site (residue number reindexed from 1) H78 H80 D82 H141 C160 K163 N172 H202
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:5fqb, PDBe:5fqb, PDBj:5fqb
PDBsum5fqb
PubMed27499424
UniProtP04190|BLA2_BACCE Metallo-beta-lactamase type 2 (Gene Name=blm)

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