Structure of PDB 8a9t Chain A Binding Site BS03

Receptor Information
>8a9t Chain A (length=437) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MRECISIHVGQAGVQIGNACWELYCLEHGIQPDGQMPSDKTIGGGDDSFN
TFFSETGAGKHVPRAVFVDLEPTVIDEVRTGTYRQLFHPEQLITGKEDAA
NNYARGHYTIGKEIIDLVLDRIRKLADQCTGLQGFLVFHSFGGGTGSGFT
SLLMERLSVDYGKKSKLEFSIYPAPQVSTAVVEPYNSILTTHTTLEHSDC
AFMVDNEAIYDICRRNLDIERPTYTNLNRLISQIVSSITASLRFDGALNV
DLTEFQTNLVPYPRIHFPLATYAPVISAEKAYHEQLSVAEITNACFEPAN
QMVKCDPRHGKYMACCLLYRGDVVPKDVNAAIATIKTKRSIQFVDWCPTG
FKVGINYQPPTVVPGGDLAKVQRAVCMLSNTTAIAEAWARLDHKFDLMYA
KRAFVHWYVGEGMEEGEFSEAREDMAALEKDYEEVGV
Ligand information
Ligand IDLNU
InChIInChI=1S/C22H24N2O5/c1-4-28-22(25)19-10-15-6-5-7-16-12-23-29-21(16)20(15)24(19)13-14-8-17(26-2)11-18(9-14)27-3/h8-12H,4-7,13H2,1-3H3
InChIKeyYNGBQIFIRITUMH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCOC(=O)c1cc2c(n1Cc3cc(cc(c3)OC)OC)-c4c(cno4)CCC2
CACTVS 3.385CCOC(=O)c1cc2CCCc3cnoc3c2n1Cc4cc(OC)cc(OC)c4
FormulaC22 H24 N2 O5
Nameethyl 13-[(3,5-dimethoxyphenyl)methyl]-3-oxa-4,13-diazatricyclo[8.3.0.0^{2,6}]trideca-1(10),2(6),4,11-tetraene-12-carboxylate
ChEMBLCHEMBL4747905
DrugBank
ZINC
PDB chain8a9t Chain B Residue 505 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8a9t Development of [1,2]oxazoloisoindoles tubulin polymerization inhibitors: Further chemical modifications and potential therapeutic effects against lymphomas.
Resolution2.304 Å
Binding residue
(original residue number in PDB)		N101 T179 A180
Binding residue
(residue number reindexed from 1)		N101 T179 A180
Annotation score1
Enzymatic activity
Enzyme Commision number 3.6.5.-
Gene Ontology
Molecular Function
GO:0003924 GTPase activity
GO:0005200 structural constituent of cytoskeleton
GO:0005525 GTP binding
GO:0016787 hydrolase activity
GO:0046872 metal ion binding
Biological Process
GO:0000226 microtubule cytoskeleton organization
GO:0000278 mitotic cell cycle
GO:0007017 microtubule-based process
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0005856 cytoskeleton
GO:0005874 microtubule
GO:0015630 microtubule cytoskeleton

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8a9t, PDBe:8a9t, PDBj:8a9t
PDBsum8a9t
PubMed36242921
UniProtP81947|TBA1B_BOVIN Tubulin alpha-1B chain

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