Structure of PDB 5sb7 Chain B Binding Site BS02

Receptor Information
>5sb7 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 ID4I2
InChIInChI=1S/C18H14F3N3OS/c1-11(25)22-14-7-5-12(6-8-14)16-10-26-17(24-16)23-15-4-2-3-13(9-15)18(19,20)21/h2-10H,1H3,(H,22,25)(H,23,24)
InChIKeyWCPMDFWXUJATQO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(=O)Nc1ccc(cc1)c2csc(n2)Nc3cccc(c3)C(F)(F)F
CACTVS 3.385CC(=O)Nc1ccc(cc1)c2csc(Nc3cccc(c3)C(F)(F)F)n2
ACDLabs 12.01CC(=O)Nc1ccc(cc1)c1csc(Nc2cccc(c2)C(F)(F)F)n1
FormulaC18 H14 F3 N3 O S
NameN-(4-{2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl}phenyl)acetamide
ChEMBL
DrugBank
ZINCZINC000002571121
PDB chain5sb7 Chain C Residue 504 [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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PDB5sb7 Rational Design of a Novel Tubulin Inhibitor with a Unique Mechanism of Action.
Resolution2.1 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
View graph for
Cellular Component
External links
PDB RCSB:5sb7, PDBe:5sb7, PDBj:5sb7
PDBsum5sb7
PubMed35404502
UniProtQ6B856|TBB2B_BOVIN Tubulin beta-2B chain (Gene Name=TUBB2B)

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