Structure of PDB 8w2f Chain a Binding Site BS01

Receptor Information
>8w2f Chain a (length=211) Species: 36329 (Plasmodium falciparum 3D7) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
WYPYIDNGGTVIGLTGKDYVILAADTRLSLSYSIYTRFCPKISKLTDKCI
IGSSGMQSDIKTLHSLLQKKIQLFVLEHSHYPDIHVIARLLCVILYSRRF
FPYYAFNILAGVDENNKGVLYNYDSVGSYCEATHSCVGSGSQLILPILDN
RVEQKNQLIKNTNFNLGDDINFVKDAITSATERDIYTGDKTLIYVIDKMG
INVNTLDLKQD
Ligand information
Ligand IDA1AE6
InChIInChI=1S/C20H25FN4O3S/c1-14-4-5-15(9-22-14)17-13-29-18(24-17)10-23-20(27)16-3-2-7-25(11-16)19(26)12-28-8-6-21/h4-5,9,13,16H,2-3,6-8,10-12H2,1H3,(H,23,27)/t16-/m0/s1
InChIKeyBAIMYTMUAKNCDJ-INIZCTEOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1ccc(cn1)c2csc(n2)CNC(=O)C3CCCN(C3)C(=O)COCCF
OpenEye OEToolkits 2.0.7Cc1ccc(cn1)c2csc(n2)CNC(=O)[C@H]3CCCN(C3)C(=O)COCCF
CACTVS 3.385Cc1ccc(cn1)c2csc(CNC(=O)[CH]3CCCN(C3)C(=O)COCCF)n2
CACTVS 3.385Cc1ccc(cn1)c2csc(CNC(=O)[C@H]3CCCN(C3)C(=O)COCCF)n2
ACDLabs 12.01O=C(NCc1nc(cs1)c1ccc(C)nc1)C1CCCN(C1)C(=O)COCCF
FormulaC20 H25 F N4 O3 S
Name(3S)-1-[(2-fluoroethoxy)acetyl]-N-{[(4P)-4-(6-methylpyridin-3-yl)-1,3-thiazol-2-yl]methyl}piperidine-3-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain8w2f Chain a Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8w2f Identification of potent and reversible piperidine carboxamides that are species-selective orally active proteasome inhibitors to treat malaria
Resolution3.1 Å
Binding residue
(original residue number in PDB)		S83 G84 F135 N151 Y152 S157 Y158 C159 G167 S170 Q171 L174
Binding residue
(residue number reindexed from 1)		S54 G55 F106 N122 Y123 S128 Y129 C130 G138 S141 Q142 L145
Annotation score1
Gene Ontology
Molecular Function
GO:0016787 hydrolase activity
Biological Process
GO:0043161 proteasome-mediated ubiquitin-dependent protein catabolic process
Cellular Component
GO:0000502 proteasome complex
GO:0005634 nucleus
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0019774 proteasome core complex, beta-subunit complex

View graph for
Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:8w2f, PDBe:8w2f, PDBj:8w2f
PDBsum8w2f
PubMed39084225
UniProtA0A5K1K7U1

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