Structure of PDB 6xet Chain B Binding Site BS02

Receptor Information
>6xet Chain B (length=425) Species: 9823 (Sus scrofa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MREIVHIQAGQCGNQIGAKFWEVISDEHGIDPTGSYHGDSDLQLERINVY
YNEATGNKYVPRAILVDLEPGTMDSVRSGPFGQIFRPDNFVFGQSGAGNN
WAKGHYTEGAELVDSVLDVVRKESESCDCLQGFQLTHSLGGGTGSGMGTL
LISKIREEYPDRIMNTFSVMPSPKVSDTVVEPYNATLSVHQLVENTDETY
CIDNEALYDICFRTLKLTTPTYGDLNHLVSATMSGVTTCLRFPGQLNADL
RKLAVNMVPFPRLHFFMPGFAPLTSRGSLTVPELTQQMFDSKNMMAACDP
RHGRYLTVAAIFRGRMSMKEVDEQMLNVQNKNSSYFVEWIPNNVKTAVCD
IPPRGLKMSATFIGNSTAIQELFKRISEQFTAMFRRKAFLHWYTGEGMDE
MEFTEAESNMNDLVSEYQQYQDATA
Ligand information
Ligand IDTU2
InChIInChI=1S/C22H20FNO5/c1-12-5-6-13(9-17(12)25)16-8-7-15(23)20(24-16)21(26)14-10-18(27-2)22(29-4)19(11-14)28-3/h5-11,25H,1-4H3
InChIKeyJZHPUOFRNWNYQR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01C(=O)(c1cc(c(c(c1)OC)OC)OC)c2c(ccc(n2)c3cc(c(cc3)C)O)F
OpenEye OEToolkits 2.0.7Cc1ccc(cc1O)c2ccc(c(n2)C(=O)c3cc(c(c(c3)OC)OC)OC)F
CACTVS 3.385COc1cc(cc(OC)c1OC)C(=O)c2nc(ccc2F)c3ccc(C)c(O)c3
FormulaC22 H20 F N O5
Name[3-fluoro-6-(3-hydroxy-4-methylphenyl)pyridin-2-yl](3,4,5-trimethoxyphenyl)methanone
ChEMBLCHEMBL5081479
DrugBank
ZINC
PDB chain6xet Chain B Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6xet Design, Synthesis, and Biological Evaluation of Stable Colchicine-Binding Site Tubulin Inhibitors 6-Aryl-2-benzoyl-pyridines as Potential Anticancer Agents.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		V236 C239 L240 L246 A248 D249 K252 N256 N348 K350 I368
Binding residue
(residue number reindexed from 1)		V236 C239 L240 L246 A248 D249 K252 N256 N343 K345 I363
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003924 GTPase activity
GO:0005200 structural constituent of cytoskeleton
GO:0005515 protein binding
GO:0005525 GTP binding
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:0005856 cytoskeleton
GO:0005874 microtubule

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6xet, PDBe:6xet, PDBj:6xet
PDBsum6xet
PubMed34378386
UniProtP02554|TBB_PIG Tubulin beta chain

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