Structure of PDB 8t1q Chain A Binding Site BS01

Receptor Information
>8t1q Chain A (length=433) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LVPRGSAIPAEESDQLLIRPLGAGQEVGRSCIILEFKGRKIMLDCGIHPG
LEGMDALPYIDLIDPAEIDLLLISHFHLDHCGALPWFLQKTSFKGRTFMT
HATKAIYRWLLSDYVKVMLYTETDLEESMDKIETINFHEVKEVAGIKFWC
YHAGHVLGAAMFMIEIAGVKLLYTGDFSRQEDRHLMAAEIPNIKPDILII
ESTYGTHIHEKREEREARFCNTVHDIVNRGGRGLIPVFALGRAQELLLIL
DEYWQNHPELHDIPIYYASSAVYQTYFVFKHISNLKSMDHFDDIGPSVVM
ASPGMMQSGLSRELFESWCTDKRNGVIIAGYCVEGTLAKHIMSEPEEITT
MSGQKLPLKMSVDYISFSAHTDYQQTSEFIRALKPPHVILVHGEQNEMAR
LKAALIREYEDNDEVHIEVHNPRNTEAVTLNFR
Ligand information
Ligand IDXYX
InChIInChI=1S/C24H23BNO5/c1-16(27)17-8-10-18(11-9-17)20-5-3-7-22(14-20)26-23(28)13-12-19-4-2-6-21-15-31-25(29,30)24(19)21/h2-11,14,29-30H,12-13,15H2,1H3,(H,26,28)/q-1
InChIKeyOUDDKMXJHGOSNX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7[B-]1(c2c(cccc2CCC(=O)Nc3cccc(c3)c4ccc(cc4)C(=O)C)CO1)(O)O
CACTVS 3.385CC(=O)c1ccc(cc1)c2cccc(NC(=O)CCc3cccc4CO[B-](O)(O)c34)c2
FormulaC24 H23 B N O5
Name3-[7,7-bis(oxidanyl)-8-oxa-7-boranuidabicyclo[4.3.0]nona-1,3,5-trien-5-yl]-~{N}-[3-(4-ethanoylphenyl)phenyl]propanamide
ChEMBL
DrugBank
ZINC
PDB chain8t1q Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB8t1q Anticancer benzoxaboroles inhibit pre-mRNA processing by direct inhibition of CPSF3
Resolution1.7 Å
Binding residue
(original residue number in PDB)		I43 P45 H73 L74 D75 H76 Y110 H158 D179 F241 Q333 S334 H396 H418
Binding residue
(residue number reindexed from 1)		I47 P49 H77 L78 D79 H80 Y114 H155 D176 F238 Q307 S308 H370 H392
Annotation score1
Enzymatic activity
Enzyme Commision number 3.1.27.-
External links
PDB RCSB:8t1q, PDBe:8t1q, PDBj:8t1q
PDBsum8t1q
PubMed37967558
UniProtQ9UKF6|CPSF3_HUMAN Cleavage and polyadenylation specificity factor subunit 3 (Gene Name=CPSF3)

[Back to BioLiP]