Structure of PDB 5ni0 Chain E Binding Site BS03

Receptor Information
>5ni0 Chain E (length=229) 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
EAQFVIPGHGLPGGLDLLKHTTNVVKAHT
Ligand information
Ligand ID8XW
InChIInChI=1S/C14H21O4PS/c1-12(15)20-11-14(19(16,17)18)10-6-5-9-13-7-3-2-4-8-13/h2-4,7-8,14H,5-6,9-11H2,1H3,(H2,16,17,18)/t14-/m1/s1
InChIKeyBAPUELVGVSGCDR-CQSZACIVSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(=O)SC[C@@H](CCCCc1ccccc1)P(=O)(O)O
CACTVS 3.385CC(=O)SC[CH](CCCCc1ccccc1)[P](O)(O)=O
OpenEye OEToolkits 2.0.6CC(=O)SCC(CCCCc1ccccc1)P(=O)(O)O
CACTVS 3.385CC(=O)SC[C@@H](CCCCc1ccccc1)[P](O)(O)=O
FormulaC14 H21 O4 P S
Name[(2~{R})-1-ethanoylsulfanyl-6-phenyl-hexan-2-yl]phosphonic acid
ChEMBL
DrugBank
ZINC
PDB chain5ni0 Chain E Residue 403 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5ni0 Metallo-beta-lactamase inhibitors by bioisosteric replacement: Preparation, activity and binding.
Resolution1.673 Å
Binding residue
(original residue number in PDB)		F61 Y67 W87 H118 D120 H196 C221 R228 N233 H263
Binding residue
(residue number reindexed from 1)		F31 Y36 W56 H85 D87 H148 C167 R174 N179 H209
Annotation score1
Binding affinityMOAD: ic50=1.8uM
BindingDB: IC50=1800nM
Enzymatic activity
Enzyme Commision number 3.5.2.6: beta-lactamase.
External links