Structure of PDB 6jn6 Chain A Binding Site BS03

Receptor Information
>6jn6 Chain A (length=231) Species: 287 (Pseudomonas aeruginosa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EYPTVSEIPVGEVRLYQIADGVWSHIATQSFDGAVYPSNGLIVRDGDELL
LIDTAWGAKNTAALLAEIEKQIGLPVTRAVSTHFHDDRVGGVDVLRAAGV
ATYASPSTRRLAEVEGNEIPTHSLEGLSSSGDAVRFGPVELFYPGAAHST
DNLVVYVPSASVLYGGCAIYELSRTSAGNVADADLAEWPTSIERIQQHYP
EAQFVIPGHGLPGGLDLLKHTTNVVKAHTNR
Ligand information
Ligand IDBY0
InChIInChI=1S/C14H18BNO4S/c1-9(8-21)14(17)16-13(15(18)19)6-10-7-20-12-5-3-2-4-11(10)12/h2-5,7,9,13,18-19,21H,6,8H2,1H3,(H,16,17)/t9-,13-/m1/s1
InChIKeyRHFFZKGRUWBIGC-NOZJJQNGSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[C@H](CS)C(=O)N[C@H](Cc1coc2ccccc12)B(O)O
OpenEye OEToolkits 2.0.6B([C@@H](Cc1coc2c1cccc2)NC(=O)[C@H](C)CS)(O)O
OpenEye OEToolkits 2.0.6B(C(Cc1coc2c1cccc2)NC(=O)C(C)CS)(O)O
CACTVS 3.385C[CH](CS)C(=O)N[CH](Cc1coc2ccccc12)B(O)O
FormulaC14 H18 B N O4 S
Name[(1S)-2-(1-benzofuran-3-yl)-1-[[(2S)-2-methyl-3-sulfanyl-propanoyl]amino]ethyl]boronic acid
ChEMBLCHEMBL4460127
DrugBank
ZINC
PDB chain6jn6 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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PDB6jn6 Structure-Based Development of (1-(3'-Mercaptopropanamido)methyl)boronic Acid Derived Broad-Spectrum, Dual-Action Inhibitors of Metallo- and Serine-beta-lactamases.
Resolution1.602 Å
Binding residue
(original residue number in PDB)		F62 W87 H116 D118 H179 R205 N210
Binding residue
(residue number reindexed from 1)		F31 W56 H85 D87 H148 R174 N179
Annotation score1
Binding affinityMOAD: Ki=0.07uM
PDBbind-CN: -logKd/Ki=7.15,Ki=0.07uM
Enzymatic activity
Catalytic site (original residue number in PDB) H114 H116 D118 H179 C198 Y201 N210 H240
Catalytic site (residue number reindexed from 1) H83 H85 D87 H148 C167 Y170 N179 H209
Enzyme Commision number 3.5.2.6: beta-lactamase.
Gene Ontology
Molecular Function
GO:0016787 hydrolase activity
GO:0046872 metal ion binding
Biological Process
GO:0017001 antibiotic catabolic process

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Molecular Function
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Biological Process
External links
PDB RCSB:6jn6, PDBe:6jn6, PDBj:6jn6
PDBsum6jn6
PubMed31269398
UniProtQ9K2N0

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