Structure of PDB 8szm Chain A Binding Site BS01

Receptor Information
>8szm Chain A (length=181) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VPMVFDIYSRLLKERVIFLTGQVEDHMANLIVAQMLFLEAENPEKDIYLY
INSPGGVITAGMSIYDTMQFIKPDVSTICMGQAASMGAFLLTAGAKGKRF
CLPNSRVMIHQPLGGYQGQATDIEIHAREILKVKGRMNELMALHTGQSLE
QIERDTERDRFLSAPEAVEYGLVDSILTHRN
Ligand information
Ligand IDX3O
InChIInChI=1S/C25H21F9N3O2PS/c1-22(2,21(38)35-11-12-41-18-6-4-3-5-17(18)25(32,33)34)40(39,19-9-7-15(13-36-19)23(26,27)28)20-10-8-16(14-37-20)24(29,30)31/h3-10,13-14H,11-12H2,1-2H3,(H,35,38)
InChIKeyYZQNSGLJZOYKHY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)(C(=O)NCCSc1ccccc1C(F)(F)F)[P](=O)(c2ccc(cn2)C(F)(F)F)c3ccc(cn3)C(F)(F)F
ACDLabs 12.01O=P(c1ccc(cn1)C(F)(F)F)(c1ccc(cn1)C(F)(F)F)C(C)(C)C(=O)NCCSc1ccccc1C(F)(F)F
OpenEye OEToolkits 2.0.7CC(C)(C(=O)NCCSc1ccccc1C(F)(F)F)P(=O)(c2ccc(cn2)C(F)(F)F)c3ccc(cn3)C(F)(F)F
CACTVS 3.385CC(C)(C(=O)NCCSc1ccccc1C(F)(F)F)[P@@](=O)(c2ccc(cn2)C(F)(F)F)c3ccc(cn3)C(F)(F)F
FormulaC25 H21 F9 N3 O2 P S
Name2-{bis[5-(trifluoromethyl)pyridin-2-yl]phosphoryl}-2-methyl-N-(2-{[2-(trifluoromethyl)phenyl]sulfanyl}ethyl)propanamide
ChEMBL
DrugBank
ZINC
PDB chain8szm Chain G Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8szm Structure-Based Design and Development of Phosphine Oxides as a Novel Chemotype for Antibiotics that Dysregulate Bacterial ClpP Proteases.
Resolution2.35 Å
Binding residue
(original residue number in PDB)		L62 F63 A66 F96
Binding residue
(residue number reindexed from 1)		L36 F37 A40 F70
Annotation score1
External links