Structure of PDB 7qrc Chain A Binding Site BS01

Receptor Information
>7qrc Chain A (length=59) Species: 5693 (Trypanosoma cruzi) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EESEKRKRVSSAVQFLHDSRVKITPAANKIQFLKSKGLTTEEVCEAFEKA
GQTIPLDEI
Ligand information
Ligand IDET7
InChIInChI=1S/C23H19FN2O2S/c1-2-26-19-12-11-17(25-22(27)13-15-7-9-16(24)10-8-15)14-21(19)29-20-6-4-3-5-18(20)23(26)28/h3-12,14H,2,13H2,1H3,(H,25,27)
InChIKeyHMFFZASNCXIJTL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCN1c2ccc(cc2Sc3ccccc3C1=O)NC(=O)Cc4ccc(cc4)F
CACTVS 3.385CCN1C(=O)c2ccccc2Sc3cc(NC(=O)Cc4ccc(F)cc4)ccc13
FormulaC23 H19 F N2 O2 S
Name~{N}-(5-ethyl-6-oxidanylidene-benzo[b][1,4]benzothiazepin-2-yl)-2-(4-fluorophenyl)ethanamide
ChEMBL
DrugBank
ZINCZINC000064666648
PDB chain7qrc Chain A Residue 102 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7qrc Structure-based design, synthesis and evaluation of a novel family of PEX5-PEX14 interaction inhibitors against Trypanosoma.
Resolution2.18 Å
Binding residue
(original residue number in PDB)		S12 F16 V22 F33 K37
Binding residue
(residue number reindexed from 1)		S11 F15 V21 F32 K36
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0016560 protein import into peroxisome matrix, docking
Cellular Component
GO:0005778 peroxisomal membrane

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Biological Process
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Cellular Component
External links
PDB RCSB:7qrc, PDBe:7qrc, PDBj:7qrc
PDBsum7qrc
PubMed36194937
UniProtQ4D1H5

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