Structure of PDB 8w2f Chain Z Binding Site BS01

Receptor Information
>8w2f Chain Z (length=211) Species: 36329 (Plasmodium falciparum 3D7) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TTTLAFKFKDGIIVAVDSRASMGSFISSQNVEKIIEINKNILGTMAGGAA
DCLYWEKYLGKIIKIYELRNNEKISVRAASTILSNILYQYKGYGLCCGII
LSGYDHTGFNMFYVDDSGKKVEGNLFSCGSGSTYAYSILDSAYDYNLNLD
QAVELARNAIYHATFRDGGSGGKVRVFHIHKNGYDKIIEGEDVFDLHYHY
TNPEQKDQYVM
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
Global viewLocal viewStructure summary

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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)
F25 S27 S28
Binding residue
(residue number reindexed from 1)
F25 S27 S28
Annotation score1
External links