Structure of PDB 5njh Chain B Binding Site BS02

Receptor Information
>5njh Chain B (length=413) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
REIVHIQAGQCGNQIGAKFWEVISDEHGIDPTGSYHGDSDLQLERINVYY
NEAGNKYVPRAILVDLEPGTMDSVRSGPFGQIFRPDNFVFGQSGAGNNWA
KGHYTEGAELVDSVLDVVRKESESCDCLQGFQLTHSLGGGTGSGMGTLLI
SKIREEYPDRIMNTFSVMPSPKVSDTVVEPYNATLSVHQLVENTDETYCI
DNEALYDICFRTLLTTPTYGDLNHLVSATMSGVTTCLRFPGQADLRKLAV
NMVPFPRLHFFMPGFAPALTVPELTQQMFDSKNMMAACDPRHGRYLTVAA
IFRGRMSMKEVDEQMLNVQNKNSSYFVEWIPNNVKTAVCDIPPRGLKMSA
TFIGNSTAIQELFKRISEQFTAMFRRKAFLHWYTGEGMDEMEFTEAESNM
NDLVSEYQQYQDA
Ligand information
Ligand ID8Z8
InChIInChI=1S/C19H17ClF3N5O/c1-29-12-6-10-2-3-11(7-12)27(10)18-16(15-13(22)4-9(21)5-14(15)23)17(20)26-19-24-8-25-28(18)19/h4-5,8,10-12H,2-3,6-7H2,1H3/t10-,11+,12+
InChIKeyQLFREGOMFNYDON-GDNZZTSVSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6COC1CC2CCC(C1)N2c3c(c(nc4n3ncn4)Cl)c5c(cc(cc5F)F)F
OpenEye OEToolkits 2.0.6COC1C[C@H]2CC[C@@H](C1)N2c3c(c(nc4n3ncn4)Cl)c5c(cc(cc5F)F)F
CACTVS 3.385CO[C@H]1C[C@H]2CC[C@@H](C1)N2c3n4ncnc4nc(Cl)c3c5c(F)cc(F)cc5F
CACTVS 3.385CO[CH]1C[CH]2CC[CH](C1)N2c3n4ncnc4nc(Cl)c3c5c(F)cc(F)cc5F
FormulaC19 H17 Cl F3 N5 O
Name5-chloranyl-7-[(1~{R},5~{S})-3-methoxy-8-azabicyclo[3.2.1]octan-8-yl]-6-[2,4,6-tris(fluoranyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine
ChEMBLCHEMBL4794363
DrugBank
ZINC
PDB chain5njh Chain B Residue 503 [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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PDB5njh Triazolopyrimidines Are Microtubule-Stabilizing Agents that Bind the Vinca Inhibitor Site of Tubulin.
Resolution2.394 Å
Binding residue
(original residue number in PDB)		V177 D179 Y210 T223 Y224 L227
Binding residue
(residue number reindexed from 1)		V173 D175 Y206 T218 Y219 L222
Annotation score1
Binding affinityMOAD: Ka=180000M^-1
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

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Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:5njh, PDBe:5njh, PDBj:5njh
PDBsum5njh
PubMed28579361
UniProtQ6B856|TBB2B_BOVIN Tubulin beta-2B chain (Gene Name=TUBB2B)

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