Structure of PDB 8p42 Chain D Binding Site BS01

Receptor Information
>8p42 Chain D (length=160) Species: 5693 (Trypanosoma cruzi) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DAASHEERMNNYRKRVGRLFMEQKAAQPDAVKLPSGLVFQRIARGSGKRA
PAIDDKCEVHYTGRLRDGTVFDSSRERGKPTTFRPNEVIKGWTEALQLMR
EGDRWRLFIPYDLAYGVTGGGGMIPPYSPLEFDVELISIKDGGKGRTAEE
VDEILRKAEE
Ligand information
Ligand IDWRX
InChIInChI=1S/C28H30F2N4O4S/c29-23-10-6-20(7-11-23)16-25(27(35)32-18-22-4-3-14-31-17-22)33-28(36)26-5-1-2-15-34(26)39(37,38)19-21-8-12-24(30)13-9-21/h3-4,6-14,17,25-26H,1-2,5,15-16,18-19H2,(H,32,35)(H,33,36)/t25-,26-/m0/s1
InChIKeyFCUDWGSHVIZNIL-UIOOFZCWSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Fc1ccc(C[C@H](NC(=O)[C@@H]2CCCCN2[S](=O)(=O)Cc3ccc(F)cc3)C(=O)NCc4cccnc4)cc1
CACTVS 3.385Fc1ccc(C[CH](NC(=O)[CH]2CCCCN2[S](=O)(=O)Cc3ccc(F)cc3)C(=O)NCc4cccnc4)cc1
OpenEye OEToolkits 2.0.7c1cc(cnc1)CNC(=O)C(Cc2ccc(cc2)F)NC(=O)C3CCCCN3S(=O)(=O)Cc4ccc(cc4)F
OpenEye OEToolkits 2.0.7c1cc(cnc1)CNC(=O)[C@H](Cc2ccc(cc2)F)NC(=O)[C@@H]3CCCCN3S(=O)(=O)Cc4ccc(cc4)F
FormulaC28 H30 F2 N4 O4 S
Name(2~{S})-1-[(4-fluorophenyl)methylsulfonyl]-~{N}-[(2~{S})-3-(4-fluorophenyl)-1-oxidanylidene-1-(pyridin-3-ylmethylamino)propan-2-yl]piperidine-2-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain8p42 Chain D 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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PDB8p42 Structural dynamics of macrophage infectivity potentiator proteins (MIPs) are differentially modulated by inhibitors and appendage domains
Resolution2.64 Å
Binding residue
(original residue number in PDB)		Y63 D74 F85 E89 V90 I91 W94 Y117 G123 I126
Binding residue
(residue number reindexed from 1)		Y61 D72 F83 E87 V88 I89 W92 Y115 G121 I124
Annotation score1
Enzymatic activity
Enzyme Commision number 5.2.1.8: peptidylprolyl isomerase.
Gene Ontology
Molecular Function
GO:0003755 peptidyl-prolyl cis-trans isomerase activity
Cellular Component
GO:0005576 extracellular region

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:8p42, PDBe:8p42, PDBj:8p42
PDBsum8p42
PubMed
UniProtQ09734|MIP_TRYCR Macrophage infectivity potentiator (Gene Name=MIP)

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