Structure of PDB 6ls4 Chain B Binding Site BS02

Receptor Information
>6ls4 Chain B (length=423) 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
RKLAVNMVPFPRLHFFMPGFAPLTSRALTVPELTQQMFDSKNMMAACDPR
HGRYLTVAAIFRGRMSMKEVDEQMLNVQNKNSSYFVEWIPNNVKTAVCDI
PPRGLKMSATFIGNSTAIQELFKRISEQFTAMFRRKAFLHWYTGEGMDEM
EFTEAESNMNDLVSEYQQYQDAT
Ligand information
Ligand IDS40
InChIInChI=1S/C23H23N3O3S/c1-16-4-5-20(23(27)25-15-17-3-2-12-24-14-17)13-22(16)26-30(28,29)21-10-8-19(9-11-21)18-6-7-18/h2-5,8-14,18,26H,6-7,15H2,1H3,(H,25,27)
InChIKeyOERUFYZMSORITQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1ccc(cc1NS(=O)(=O)c2ccc(cc2)C3CC3)C(=O)NCc4cccnc4
CACTVS 3.385Cc1ccc(cc1N[S](=O)(=O)c2ccc(cc2)C3CC3)C(=O)NCc4cccnc4
FormulaC23 H23 N3 O3 S
Name3-[(4-cyclopropylphenyl)sulfonylamino]-4-methyl-N-(pyridin-3-ylmethyl)benzamide
ChEMBLCHEMBL5169832
DrugBank
ZINC
PDB chain6ls4 Chain B Residue 504 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6ls4 A novel orally active microtubule destabilizing agent S-40 targets the colchicine-binding site and shows potent antitumor activity.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		Y200 V236 C239 L240 A248 D249 L250 L253 N256 M257 T312 I316 N348 K350
Binding residue
(residue number reindexed from 1)		Y200 V236 C239 L240 A248 D249 L250 L253 N256 M257 T306 I310 N342 K344
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
View graph for
Cellular Component
External links
PDB RCSB:6ls4, PDBe:6ls4, PDBj:6ls4
PDBsum6ls4
PubMed32931884
UniProtP02554|TBB_PIG Tubulin beta chain

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