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Structure of PDB 5n4t Chain A Binding Site BS03

Receptor Information
>5n4t Chain A (length=234) Species: 287 (Pseudomonas aeruginosa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SGEYPTVSEIPVGEVRLYQIADGVWSHIATQSFDGAVYPSNGLIVRDGDE
LLLIDTAWGAKNTAALLAEIEKQIGLPVTRAVSTHFHDDRVGGVDVLRAA
GVATYASPSTRRLAEVEGNEIPTHSLEGLSSSGDAVRFGPVELFYPGAAH
STDNLVVYVPSASVLYGGCAIYELSRTSAGNVADADLAEWPTSIERIQQH
YPEAQFVIPGHGLPGGLDLLKHTTNVVKAHTNRS
Ligand information
Ligand IDR59
InChIInChI=1S/C15H18N2O3S/c1-9(8-21)14(18)17-13(15(19)20)6-10-7-16-12-5-3-2-4-11(10)12/h2-5,7,9,13,16,21H,6,8H2,1H3,(H,17,18)(H,19,20)/t9-,13+/m1/s1
InChIKeyZOUTYVWHWSUKPL-RNCFNFMXSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(CS)C(=O)NC(Cc1c[nH]c2c1cccc2)C(=O)O
OpenEye OEToolkits 2.0.6C[C@H](CS)C(=O)N[C@@H](Cc1c[nH]c2c1cccc2)C(=O)O
CACTVS 3.385C[C@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
CACTVS 3.385C[CH](CS)C(=O)N[CH](Cc1c[nH]c2ccccc12)C(O)=O
FormulaC15 H18 N2 O3 S
Name(2~{S})-3-(1~{H}-indol-3-yl)-2-[[(2~{S})-2-methyl-3-sulfanyl-propanoyl]amino]propanoic acid
ChEMBLCHEMBL4169182
DrugBank
ZINC
PDB chain5n4t Chain A Residue 504 [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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PDB5n4t Crystallographic analyses of isoquinoline complexes reveal a new mode of metallo-beta-lactamase inhibition.
Resolution1.16 Å
Binding residue
(original residue number in PDB)		Y67 W87 D118 H179 R205 N210 H240
Binding residue
(residue number reindexed from 1)		Y38 W58 D89 H150 R176 N181 H211
Annotation score1
Binding affinityMOAD: ic50=1.06uM
PDBbind-CN: -logKd/Ki=5.97,IC50=1.06uM
Enzymatic activity
Catalytic site (original residue number in PDB) H114 H116 D118 H179 C198 Y201 N210 H240
Catalytic site (residue number reindexed from 1) H85 H87 D89 H150 C169 Y172 N181 H211
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

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