Structure of PDB 4j4n Chain B Binding Site BS01

Receptor Information
>4j4n Chain B (length=122) Species: 36329 (Plasmodium falciparum 3D7) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FEKVELTADGGVIKTILKKGDEGEENIPKKGNEVTVHYVGKLESTGKVFD
SSFDRNVPFKFHLEQGEVIKGWDICVSSMRKNEKCLVRIESMYGYGDEGC
GESIPGNSVLLFEIELLSFREL
Ligand information
Ligand IDD44
InChIInChI=1S/C16H16N4OS/c1-2-11-6-3-4-7-12(11)18-14(21)10-22-16-19-13-8-5-9-17-15(13)20-16/h3-9H,2,10H2,1H3,(H,18,21)(H,17,19,20)
InChIKeyLGTSSAOGGPBTGN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(Nc1ccccc1CC)CSc3nc2cccnc2n3
CACTVS 3.370CCc1ccccc1NC(=O)CSc2[nH]c3ncccc3n2
OpenEye OEToolkits 1.7.6CCc1ccccc1NC(=O)CSc2[nH]c3c(n2)cccn3
FormulaC16 H16 N4 O S
NameN-(2-ethylphenyl)-2-(3H-imidazo[4,5-b]pyridin-2-ylsulfanyl)acetamide
ChEMBLCHEMBL4800372
DrugBank
ZINCZINC000004643724
PDB chain4j4n Chain B Residue 201 [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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PDB4j4n Small molecule Plasmodium FKBP35 inhibitor as a potential antimalaria agent.
Resolution2.75 Å
Binding residue
(original residue number in PDB)		F55 D56 F65 V74 I75 W78 Y101 I110
Binding residue
(residue number reindexed from 1)		F49 D50 F59 V68 I69 W72 Y95 I104
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Y44 F55 D56 I75 Y101 F118
Catalytic site (residue number reindexed from 1) Y38 F49 D50 I69 Y95 F112
Enzyme Commision number 5.2.1.8: peptidylprolyl isomerase.
Gene Ontology
Molecular Function
GO:0003755 peptidyl-prolyl cis-trans isomerase activity

View graph for
Molecular Function
External links
PDB RCSB:4j4n, PDBe:4j4n, PDBj:4j4n
PDBsum4j4n
PubMed23974147
UniProtQ8I4V8|FKB35_PLAF7 Peptidyl-prolyl cis-trans isomerase FKBP35 (Gene Name=FKBP35)

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