Structure of PDB 8a9z Chain A Binding Site BS03

Receptor Information
>8a9z 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 IDLO9
InChIInChI=1S/C18H16N2O3/c1-21-15-5-12(6-16(7-15)22-2)9-20-10-14-4-3-13-8-19-23-18(13)17(14)11-20/h3-8,10-11H,9H2,1-2H3
InChIKeyGVTUEXALHVXNOH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1cc(Cn2cc3ccc4cnoc4c3c2)cc(OC)c1
OpenEye OEToolkits 2.0.7COc1cc(cc(c1)OC)Cn2cc3ccc4cnoc4c3c2
FormulaC18 H16 N2 O3
Name7-[(3,5-dimethoxyphenyl)methyl]pyrrolo[3,4-g][1,2]benzoxazole
ChEMBL
DrugBank
ZINC
PDB chain8a9z 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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PDB8a9z Development of [1,2]oxazoloisoindoles tubulin polymerization inhibitors: Further chemical modifications and potential therapeutic effects against lymphomas.
Resolution2.294 Å
Binding residue
(original residue number in PDB)		T179 A180 V181
Binding residue
(residue number reindexed from 1)		T179 A180 V181
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:8a9z, PDBe:8a9z, PDBj:8a9z
PDBsum8a9z
PubMed36242921
UniProtP81947|TBA1B_BOVIN Tubulin alpha-1B chain

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