Structure of PDB 5r0b Chain A Binding Site BS01

Receptor Information
>5r0b 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 IDSY7
InChIInChI=1S/C28H30N6O4/c1-35-22-13-18(5-9-29-22)17-34-27(20-7-11-31-24(15-20)37-3)26(19-6-10-30-23(14-19)36-2)33-28(34)21-8-12-32-25(16-21)38-4/h5-16,26-28,33H,17H2,1-4H3/t26-,27-,28-/m0/s1
InChIKeyARYKHOLWXLNZJK-KCHLEUMXSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1cc(CN2[CH](N[CH]([CH]2c3ccnc(OC)c3)c4ccnc(OC)c4)c5ccnc(OC)c5)ccn1
OpenEye OEToolkits 2.0.6COc1cc(ccn1)CN2[C@H]([C@@H](NC2c3ccnc(c3)OC)c4ccnc(c4)OC)c5ccnc(c5)OC
CACTVS 3.385COc1cc(CN2[C@H](N[C@H]([C@@H]2c3ccnc(OC)c3)c4ccnc(OC)c4)c5ccnc(OC)c5)ccn1
OpenEye OEToolkits 2.0.6COc1cc(ccn1)CN2C(C(NC2c3ccnc(c3)OC)c4ccnc(c4)OC)c5ccnc(c5)OC
FormulaC28 H30 N6 O4
Name2-methoxy-4-[[(4~{S},5~{S})-2,4,5-tris(2-methoxypyridin-4-yl)imidazolidin-1-yl]methyl]pyridine
ChEMBL
DrugBank
ZINC
PDB chain5r0b Chain A Residue 2501 [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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PDB5r0b F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening.
Resolution1.82 Å
Binding residue
(original residue number in PDB)		L1988 F1989 Y2037
Binding residue
(residue number reindexed from 1)		L156 F157 Y205
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0000398 mRNA splicing, via spliceosome
Cellular Component
GO:0005681 spliceosomal complex

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Biological Process
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Cellular Component
External links
PDB RCSB:5r0b, PDBe:5r0b, PDBj:5r0b
PDBsum5r0b
PubMed32413289
UniProtP33334|PRP8_YEAST Pre-mRNA-splicing factor 8 (Gene Name=PRP8)

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