Structure of PDB 4yj3 Chain A Binding Site BS03

Receptor Information
>4yj3 Chain A (length=438) 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
KRAFVHWYVGEGMEEGEFSEAREDMAALEKDYEEVGVD
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 B Residue 503 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4yj3 Structures of potent anticancer compounds bound to tubulin.
Resolution3.75 Å
Binding residue
(original residue number in PDB)		T179 V181
Binding residue
(residue number reindexed from 1)		T179 V181
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4yj3, PDBe:4yj3, PDBj:4yj3
PDBsum4yj3
PubMed25970265
UniProtP81947|TBA1B_BOVIN Tubulin alpha-1B chain

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