Structure of PDB 5osk Chain B Binding Site BS02

Receptor Information
>5osk Chain B (length=421) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MREIVHIQAGQCGNQIGAKFWEVISDEHGIDPTGSYHGDSDLQLERINVY
YNEATGNKYVPRAILVDLEPGTMDSVRSGPFGQIFRPDNFVFGQSGAGNN
WAKGHYTEGAELVDSVLDVVRKESESCDCLQGFQLTHSLGGGTGSGMGTL
LISKIREEYPDRIMNTFSVMPSPKVSDTVVEPYNATLSVHQLVENTDETY
CIDNEALYDICFRTLKLTTPTYGDLNHLVSATMSGVTTCLRFPGQLADLR
KLAVNMVPFPRLHFFMPGFAPLTQYRALTVPELTQQMFDSKNMMAACDPR
HGRYLTVAAIFRGRMSMKEVDEQMLNVQNKNSSYFVEWIPNNVKTAVCDI
PPRGLKMSATFIGNSTAIQELFKRISEQFTAMFRRKAFLHWYTGEGMDEM
EFTEAESNMNDLVSEYQQYQD
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
Global viewLocal viewStructure summary

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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)		L242 L248 A250 L255 N258 M259 A317 I318 K352 A354
Binding residue
(residue number reindexed from 1)		L240 L246 A247 L252 N255 M256 A309 I310 K344 A346
Annotation score1
Binding affinityMOAD: ic50=2.5uM
PDBbind-CN: -logKd/Ki=5.60,Ki=2.5uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003924 GTPase activity
GO:0005200 structural constituent of cytoskeleton
GO:0005525 GTP binding
GO:0046872 metal ion binding
GO:0046982 protein heterodimerization activity
Biological Process
GO:0000226 microtubule cytoskeleton organization
GO:0000278 mitotic cell cycle
GO:0007017 microtubule-based process
GO:0007399 nervous system development
GO:1902669 positive regulation of axon guidance
Cellular Component
GO:0005737 cytoplasm
GO:0005856 cytoskeleton
GO:0005874 microtubule
GO:0015630 microtubule cytoskeleton

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:5osk, PDBe:5osk, PDBj:5osk
PDBsum5osk
PubMed29227648
UniProtQ6B856|TBB2B_BOVIN Tubulin beta-2B chain (Gene Name=TUBB2B)

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