Structure of PDB 5sb7 Chain C Binding Site BS03

Receptor Information
>5sb7 Chain C (length=440) 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
KRAFVHWYVGEGMEEGEFSEAREDMAALEKDYEEVGVDSV
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
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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)		C4 Q133 G134 L136 S165 L167 L242 T253 Q256 T257
Binding residue
(residue number reindexed from 1)		C4 Q133 G134 L136 S165 L167 L242 T253 Q256 T257
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

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
UniProtP81947|TBA1B_BOVIN Tubulin alpha-1B chain

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