Structure of PDB 5osk Chain A Binding Site BS02

Receptor Information
>5osk 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 IDA9Q
InChIInChI=1S/C18H21N3O7S/c1-25-13-4-5-15(26-2)12(6-13)10-21-9-11-7-16(27-3)17(28-29(19,23)24)8-14(11)20-18(21)22/h4-8H,9-10H2,1-3H3,(H,20,22)(H2,19,23,24)
InChIKeyWJGQGBUMUIXTOY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6COc1ccc(c(c1)CN2Cc3cc(c(cc3NC2=O)OS(=O)(=O)N)OC)OC
CACTVS 3.385COc1ccc(OC)c(CN2Cc3cc(OC)c(O[S](N)(=O)=O)cc3NC2=O)c1
FormulaC18 H21 N3 O7 S
Name3-(2,5-Dimethoxybenzyl)-7-sulfamoyloxy-6-methoxy-3,4-dihydroquinazolin-2(1H)-one
ChEMBLCHEMBL4076982
DrugBank
ZINC
PDB chain5osk Chain B Residue 507 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5osk Quinazolinone-Based Anticancer Agents: Synthesis, Antiproliferative SAR, Antitubulin Activity, and Tubulin Co-crystal Structure.
Resolution2.11 Å
Binding residue
(original residue number in PDB)		S178 T179 A180 V181
Binding residue
(residue number reindexed from 1)		S178 T179 A180 V181
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.60,Ki=2.5uM
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
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:5osk, PDBe:5osk, PDBj:5osk
PDBsum5osk
PubMed29227648
UniProtP81947|TBA1B_BOVIN Tubulin alpha-1B chain

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