Structure of PDB 4yj3 Chain D Binding Site BS02

Receptor Information
>4yj3 Chain D (length=421) 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
RKLAVNMVPFPRLHFFMPGFAPLLTVPELTQQMFDSKNMMAACDPRHGRY
LTVAAIFRGRMSMKEVDEQMLNVQNKNSSYFVEWIPNNVKTAVCDIPPRG
LKMSATFIGNSTAIQELFKRISEQFTAMFRRKAFLHWYTGEGMDEMEFTE
AESNMNDLVSEYQQYQDATAD
Ligand information
Ligand ID4EE
InChIInChI=1S/C19H18N4O2S/c1-3-25-14-10-8-13(9-11-14)16-12-26-19-21-20-18(23(19)22-16)15-6-4-5-7-17(15)24-2/h4-11H,3,12H2,1-2H3
InChIKeyYARXQDMQMCNVMB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CCOc1ccc(cc1)C2=Nn3c(nnc3SC2)c4ccccc4OC
CACTVS 3.385CCOc1ccc(cc1)C2=Nn3c(SC2)nnc3c4ccccc4OC
ACDLabs 12.01C4(c1ccc(OCC)cc1)=Nn3c(c2ccccc2OC)nnc3SC4
FormulaC19 H18 N4 O2 S
Name6-(4-ethoxyphenyl)-3-(2-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
ChEMBLCHEMBL1342336
DrugBank
ZINCZINC000004310230
PDB chain4yj3 Chain D 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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PDB4yj3 Structures of potent anticancer compounds bound to tubulin.
Resolution3.75 Å
Binding residue
(original residue number in PDB)		C241 A250 K254 L255 N258 V315 A316 A317 I318 N350 K352 I378
Binding residue
(residue number reindexed from 1)		C239 A248 K252 L253 N256 V303 A304 A305 I306 N338 K340 I358
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:4yj3, PDBe:4yj3, PDBj:4yj3
PDBsum4yj3
PubMed25970265
UniProtQ6B856|TBB2B_BOVIN Tubulin beta-2B chain (Gene Name=TUBB2B)

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