Structure of PDB 5nhz Chain B Binding Site BS03

Receptor Information
>5nhz Chain B (length=230) 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
EAQFVIPGHGLPGGLDLLKHTTNVVKAHTN
Ligand information
Ligand ID8XZ
InChIInChI=1S/C13H19O4PS/c1-11(14)19-10-13(18(15,16)17)9-5-8-12-6-3-2-4-7-12/h2-4,6-7,13H,5,8-10H2,1H3,(H2,15,16,17)/t13-/m1/s1
InChIKeyYKOSPDLKXQRIKT-CYBMUJFWSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(=O)SCC(CCCc1ccccc1)P(=O)(O)O
CACTVS 3.385CC(=O)SC[C@@H](CCCc1ccccc1)[P](O)(O)=O
OpenEye OEToolkits 2.0.6CC(=O)SC[C@@H](CCCc1ccccc1)P(=O)(O)O
CACTVS 3.385CC(=O)SC[CH](CCCc1ccccc1)[P](O)(O)=O
FormulaC13 H19 O4 P S
Name[(2~{R})-1-ethanoylsulfanyl-5-phenyl-pentan-2-yl]phosphonic acid
ChEMBL
DrugBank
ZINC
PDB chain5nhz Chain B Residue 407 [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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PDB5nhz Metallo-beta-lactamase inhibitors by bioisosteric replacement: Preparation, activity and binding.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		F61 Y67 W87 D120 H196 C221 R228 N233 H263
Binding residue
(residue number reindexed from 1)		F31 Y36 W56 D87 H148 C167 R174 N179 H209
Annotation score1
Binding affinityMOAD: ic50=4.7uM
BindingDB: IC50=4700nM
Enzymatic activity
Catalytic site (original residue number in PDB) H116 H118 D120 H196 C221 Y224 N233 H263
Catalytic site (residue number reindexed from 1) H83 H85 D87 H148 C167 Y170 N179 H209
Enzyme Commision number 3.5.2.6: beta-lactamase.
External links