Structure of PDB 7fkj Chain A Binding Site BS01

Receptor Information
>7fkj Chain A (length=237) Species: 559292 (Saccharomyces cerevisiae S288C) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GAMNSSNYAELFNNDIKLFVDDTNVYRVTVHKTFEGNVATKAINGCIFTL
NPKTGHLFLKIIHTSVWAGQKRLSQLAKWKTAEEVSALVRSLPKEEQPKQ
IIVTRKAMLDPLEVHMLDFPNIAIRPTELRLPFSAAMSIDKLSDVVMKAT
EPQMVLFNIYDDWLDRISSYTAFSRLTLLLRALKTNEESAKMILLSDPTI
TIKSYHLWPSFTDEQWITIESQMRDLILTEYGRKYNV
Ligand information
Ligand IDWB6
InChIInChI=1S/C10H18ClN3O2S/c1-5-6-8(2)14(4)17(15,16)10-9(11)13(3)7-12-10/h7-8H,5-6H2,1-4H3/t8-/m0/s1
InChIKeyVOTAJWGOUUZPIW-QMMMGPOBSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCC(C)N(C)S(=O)(=O)c1c(n(cn1)C)Cl
CACTVS 3.385CCC[CH](C)N(C)[S](=O)(=O)c1ncn(C)c1Cl
OpenEye OEToolkits 2.0.7CCC[C@H](C)N(C)S(=O)(=O)c1c(n(cn1)C)Cl
CACTVS 3.385CCC[C@H](C)N(C)[S](=O)(=O)c1ncn(C)c1Cl
ACDLabs 12.01Clc1c(ncn1C)S(=O)(=O)N(C)C(C)CCC
FormulaC10 H18 Cl N3 O2 S
Name5-chloro-N,1-dimethyl-N-[(2S)-pentan-2-yl]-1H-imidazole-4-sulfonamide
ChEMBL
DrugBank
ZINCZINC000035247048
PDB chain7fkj Chain A Residue 2101 [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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PDB7fkj Large-Scale Crystallographic Fragment Screening Expedites Compound Optimization and Identifies Putative Protein-Protein Interaction Sites.
Resolution1.74 Å
Binding residue
(original residue number in PDB)		I1848 L1850 N1883 H1888 F1890 L1924 E1928
Binding residue
(residue number reindexed from 1)		I16 L18 N51 H56 F58 L92 E96
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0000398 mRNA splicing, via spliceosome
Cellular Component
GO:0005681 spliceosomal complex

View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7fkj, PDBe:7fkj, PDBj:7fkj
PDBsum7fkj
PubMed36260741
UniProtP33334|PRP8_YEAST Pre-mRNA-splicing factor 8 (Gene Name=PRP8)

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