Structure of PDB 5t66 Chain B Binding Site BS01

Receptor Information
>5t66 Chain B (length=261) Species: 573 (Klebsiella pneumoniae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ADVQQKLAELERQSGGRLGVALINTADNSQILYRADERFAMCSTSKVMAA
AAVLKKSESEPNLLNQRVEIKKSDLVNYNPIAEKHVNGTMSLAELSAAAL
QYSDNVAMNKLIAHVGGPASVTAFARQLGDETFRLDRTEPTLNTAIPGDP
RDTTSPRAMAQTLRNLTLGKALGDSQRAQLVTWMKGNTTGAASIQAGLPA
SWVVGDKTGSGGYGTTNDIAVIWPKDRAPLILVTYFTQPQPKAESRRDVL
ASAAKIVTDGL
Ligand information
Ligand IDC6S
InChIInChI=1S/C16H20BNO5/c19-15(10-5-2-1-3-6-10)18-13-9-11-7-4-8-12(16(20)21)14(11)23-17(13)22/h4,7-8,10,13,22H,1-3,5-6,9H2,(H,18,19)(H,20,21)/t13-/m0/s1
InChIKeyZRHUJXRVIMMHFG-ZDUSSCGKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6B1([C@H](Cc2cccc(c2O1)C(=O)O)NC(=O)C3CCCCC3)O
CACTVS 3.385OB1Oc2c(C[CH]1NC(=O)C3CCCCC3)cccc2C(O)=O
CACTVS 3.385OB1Oc2c(C[C@@H]1NC(=O)C3CCCCC3)cccc2C(O)=O
OpenEye OEToolkits 1.7.6B1(C(Cc2cccc(c2O1)C(=O)O)NC(=O)C3CCCCC3)O
FormulaC16 H20 B N O5
Name(3R)-3-(cyclohexylcarbonylamino)-2-oxidanyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
ChEMBLCHEMBL5283816
DrugBank
ZINCZINC000584905536
PDB chain5t66 Chain B Residue 300 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5t66 Cyclic Boronates Inhibit All Classes of beta-Lactamases.
Resolution1.951 Å
Binding residue
(original residue number in PDB)		S73 N107 Y108 S133 N135 N173 T238 G239 S240
Binding residue
(residue number reindexed from 1)		S43 N77 Y78 S103 N105 N143 T208 G209 S210
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) S73 K76 S133 E169 K237 S240
Catalytic site (residue number reindexed from 1) S43 K46 S103 E139 K207 S210
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:0030655 beta-lactam antibiotic catabolic process
GO:0046677 response to antibiotic
Cellular Component
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5t66, PDBe:5t66, PDBj:5t66
PDBsum5t66
PubMed28115348
UniProtG3G192

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