Structure of PDB 5sb3 Chain B Binding Site BS02

Receptor Information
>5sb3 Chain B (length=423) 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
CIDNEALYDICFRTLKLTTPTYGDLNHLVSATMSGVTTCLRFPGQLNADL
RKLAVNMVPFPRLHFFMPGFAPLTSQYRALTVPELTQQMFDSKNMMAACD
PRHGRYLTVAAIFRGRMSMKEVDEQMLNVQNKNSSYFVEWIPNNVKTAVC
DIPPRGLKMSATFIGNSTAIQELFKRISEQFTAMFRRKAFLHWYTGEGMD
EMEFTEAESNMNDLVSEYQQYQD
Ligand information
Ligand ID47F
InChIInChI=1S/C17H15N3OS/c1-12(21)18-15-9-7-13(8-10-15)16-11-22-17(20-16)19-14-5-3-2-4-6-14/h2-11H,1H3,(H,18,21)(H,19,20)
InChIKeyYGMJBEOTQXTTRR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(=O)Nc1ccc(cc1)c2csc(Nc3ccccc3)n2
ACDLabs 12.01CC(=O)Nc1ccc(cc1)c1csc(Nc2ccccc2)n1
OpenEye OEToolkits 2.0.7CC(=O)Nc1ccc(cc1)c2csc(n2)Nc3ccccc3
FormulaC17 H15 N3 O S
NameN-[4-(2-anilino-1,3-thiazol-4-yl)phenyl]acetamide
ChEMBL
DrugBank
ZINCZINC000000544728
PDB chain5sb3 Chain C Residue 504 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5sb3 Rational Design of a Novel Tubulin Inhibitor with a Unique Mechanism of Action.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		G100 N102 K105 W407
Binding residue
(residue number reindexed from 1)		G98 N100 K103 W393
Annotation score1
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
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Cellular Component
External links
PDB RCSB:5sb3, PDBe:5sb3, PDBj:5sb3
PDBsum5sb3
PubMed35404502
UniProtQ6B856|TBB2B_BOVIN Tubulin beta-2B chain (Gene Name=TUBB2B)

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