Structure of PDB 4e3i Chain A Binding Site BS01

Receptor Information
>4e3i Chain A (length=358) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
APQQINDIVHRTITPLIEQQKIPGMAVAVIYQGKPYYFTWGYADIAKKQP
VTQQTLFELGSVSKTFTGVLGGDAIARGEIKLSDPTTKYWPELTAKQWNG
ITLLHLATYTAGGLPLQVPDEVKSSSDLLRFYQNWQPAWAPGTQRLYANS
SIGLFGALAVKPSGLSFEQAMQTRVFQPLKLNHTWINVPPAEEKNYAWGY
REGKAVHVSPGALDAEAYGVKSTIEDMARWVQSNLKPLDINEKTLQQGIQ
LAQSRYWQTGDMYQGLGWEMLDWPVNPDSIINGSDNKIALAARPVKAITP
PTPAVRASWVHKTGATGGFGSYVAFIPEKELGIVMLANKNYPNPARVDAA
WQILNALQ
Ligand information
Ligand ID0N3
InChIInChI=1S/C9H12BNO6S/c12-9(13)8-3-1-2-7(4-8)5-18(16,17)11-6-10(14)15/h1-4,11,14-15H,5-6H2,(H,12,13)
InChIKeyAHCSCYIPIIBZTG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=S(=O)(NCB(O)O)Cc1cccc(c1)C(=O)O
OpenEye OEToolkits 1.7.6B(CNS(=O)(=O)Cc1cccc(c1)C(=O)O)(O)O
CACTVS 3.370OB(O)CN[S](=O)(=O)Cc1cccc(c1)C(O)=O
FormulaC9 H12 B N O6 S
Name3-({[(dihydroxyboranyl)methyl]sulfamoyl}methyl)benzoic acid
ChEMBL
DrugBank
ZINCZINC000205324584
PDB chain4e3i Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4e3i Fragment-guided design of subnanomolar beta-lactamase inhibitors active in vivo.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		S64 Y150 V211 S212 Y221 G317 A318 G320
Binding residue
(residue number reindexed from 1)		S61 Y147 V208 S209 Y218 G314 A315 G317
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.89,Ki=1.3nM
Enzymatic activity
Catalytic site (original residue number in PDB) S64 K67 Y112 A114 V121 Y150 G156 E272 K315 A318
Catalytic site (residue number reindexed from 1) S61 K64 Y109 A111 V118 Y147 G153 E269 K312 A315
Enzyme Commision number 3.5.2.6: beta-lactamase.
Gene Ontology
Molecular Function
GO:0008800 beta-lactamase activity
GO:0016787 hydrolase activity
Biological Process
GO:0017001 antibiotic catabolic process
GO:0046677 response to antibiotic
Cellular Component
GO:0030288 outer membrane-bounded periplasmic space
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:4e3i, PDBe:4e3i, PDBj:4e3i
PDBsum4e3i
PubMed23043117
UniProtP00811|AMPC_ECOLI Beta-lactamase (Gene Name=ampC)

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