Structure of PDB 8c0f Chain B Binding Site BS02

Receptor Information
>8c0f Chain B (length=424) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
REIVHIQAGQCGNQIGAKFWEVISDEHGIDPTGSYHGDSDLQLERINVYY
NEATGNKYVPRAILVDLEPGTMDSVRSGPFGQIFRPDNFVFGQSGAGNNW
AKGHYTEGAELVDSVLDVVRKESESCDCLQGFQLTHSLGGGTGSGMGTLL
ISKIREEYPDRIMNTFSVMPSPKVSDTVVEPYNATLSVHQLVENTDETYC
IDNEALYDICFRTLKLTTPTYGDLNHLVSATMSGVTTCLRFPGQLNADLR
KLAVNMVPFPRLHFFMPGFAPLTSQQYRALTVPELTQQMFDSKNMMAACD
PRHGRYLTVAAIFRGRMSMKEVDEQMLNVQNKNSSYFVEWIPNNVKTAVC
DIPPRGLKMSATFIGNSTAIQELFKRISEQFTAMFRRKAFLHWYTGEGMD
EMEFTEAESNMNDLVSEYQQYQDA
Ligand information
Ligand IDSOZ
InChIInChI=1S/C19H13F5N6/c1-9-26-13-7-4-11(20)8-14(13)30(9)18-28-16(25)15(21)17(29-18)27-12-5-2-10(3-6-12)19(22,23)24/h2-8H,1H3,(H3,25,27,28,29)
InChIKeyTWLWOOPCEXYVBE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1nc2ccc(F)cc2n1c3nc(N)c(F)c(Nc4ccc(cc4)C(F)(F)F)n3
OpenEye OEToolkits 2.0.7Cc1nc2ccc(cc2n1c3nc(c(c(n3)Nc4ccc(cc4)C(F)(F)F)F)N)F
FormulaC19 H13 F5 N6
Name5-fluoranyl-2-(6-fluoranyl-2-methyl-benzimidazol-1-yl)-~{N}4-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
ChEMBLCHEMBL4594353
DrugBankDB18080
ZINC
PDB chain8c0f Chain B Residue 505 [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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PDB8c0f Preclinical and Early Clinical Development of PTC596, a Novel Small-Molecule Tubulin-Binding Agent
Resolution2.1005 Å
Binding residue
(original residue number in PDB)		C241 L248 N249 D251 K254 N258 M259 V315 A316 A317 I318 K352
Binding residue
(residue number reindexed from 1)		C238 L245 N246 D248 K251 N255 M256 V309 A310 A311 I312 K346
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:8c0f, PDBe:8c0f, PDBj:8c0f
PDBsum8c0f
PubMed34315764
UniProtQ6B856|TBB2B_BOVIN Tubulin beta-2B chain (Gene Name=TUBB2B)

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