Structure of PDB 5n4s Chain A Binding Site BS04

Receptor Information

>5n4s Chain A (length=231) Species: 287 (Pseudomonas aeruginosa)

AYPTVSEIPVGEVRLYQIADGVWSHIATQSFDGAVYPSNGLIVRDGDELL
LIDTAWGAKNTAALLAEIEKQIGLPVTRAVSTHFHDDRVGGVDVLRAAGV
ATYASPSTRRLAEVEGNEIPTHSLEGLSSSGDAVRFGPVELFYPGAAHST
DNLVVYVPSASVLYGGCAIYELSRTSAGNVADADLAEWPTSIERIQQHYP
EAQFVIPGHGLPGGLDLLKHTTNVVKAHTNR

Ligand information

• Ligand ID: R38
• InChI: InChI=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
• InChIKey: ZOUTYVWHWSUKPL-NOZJJQNGSA-N
• SMILES:
  OpenEye OEToolkits 2.0.6: CC(CS)C(=O)NC(Cc1c[nH]c2c1cccc2)C(=O)O
  CACTVS 3.385: C[C@H](CS)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(O)=O
  OpenEye OEToolkits 2.0.6: C[C@H](CS)C(=O)N[C@H](Cc1c[nH]c2c1cccc2)C(=O)O
  CACTVS 3.385: C[CH](CS)C(=O)N[CH](Cc1c[nH]c2ccccc12)C(O)=O
• Formula: C15 H18 N2 O3 S
• Name: (2~{R})-3-(1~{H}-indol-3-yl)-2-[[(2~{S})-2-methyl-3-sulfanyl-propanoyl]amino]propanoic acid
• ChEMBL: CHEMBL4177035
• PDB chain: 5n4s Chain B Residue 504

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5n4s Crystallographic analyses of isoquinoline complexes reveal a new mode of metallo-beta-lactamase inhibition.
• Resolution: 1.2 Å
• Binding residue (original residue number in PDB): G64 A65
• Binding residue (residue number reindexed from 1): G33 A34
• Annotation score: 1
• Binding affinity: MOAD: ic50=0.055uM
  PDBbind-CN: -logKd/Ki=7.26,IC50=0.055uM

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

External links

• PDB: RCSB:5n4s, PDBe:5n4s, PDBj:5n4s
• PDBsum: 5n4s
• PubMed: 28470248
• UniProt: Q9K2N0