Structure of PDB 4yj2 Chain D Binding Site BS02

Receptor Information
>4yj2 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 ID4ED
InChIInChI=1S/C16H14N2S/c1-11-8-14-15(9-12(11)2)19-16(18-14)6-5-13-4-3-7-17-10-13/h3-10H,1-2H3/b6-5+
InChIKeyRPEVBUFPLMBCTD-AATRIKPKSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1cc2sc(C=Cc3cccnc3)nc2cc1C
CACTVS 3.385Cc1cc2sc(\C=C\c3cccnc3)nc2cc1C
ACDLabs 12.01c1ccncc1\C=C\c3nc2cc(C)c(cc2s3)C
OpenEye OEToolkits 1.9.2Cc1cc2c(cc1C)sc(n2)C=Cc3cccnc3
OpenEye OEToolkits 1.9.2Cc1cc2c(cc1C)sc(n2)/C=C/c3cccnc3
FormulaC16 H14 N2 S
Name5,6-dimethyl-2-[(E)-2-(pyridin-3-yl)ethenyl]-1,3-benzothiazole
ChEMBL
DrugBank
ZINC
PDB chain4yj2 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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PDB4yj2 Structures of potent anticancer compounds bound to tubulin.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		Q136 N167 F169 Y202 V238 T239 C241 L242 L252 L255 A316 I318 I378
Binding residue
(residue number reindexed from 1)		Q134 N165 F167 Y200 V236 T237 C239 L240 L250 L253 A304 I306 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

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4yj2, PDBe:4yj2, PDBj:4yj2
PDBsum4yj2
PubMed25970265
UniProtQ6B856|TBB2B_BOVIN Tubulin beta-2B chain (Gene Name=TUBB2B)

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