Structure of PDB 5ov7 Chain B Binding Site BS02

Receptor Information
>5ov7 Chain B (length=420) 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
RKLAVNMVPFPRLHFFMPGFAPLTSLTVPELTQQMFDSKNMMAACDPRHG
RYLTVAAIFRGRMSMKEVDEQMLNVQNKNSSYFVEWIPNNVKTAVCDIPP
RGLKMSATFIGNSTAIQELFKRISEQFTAMFRRKAFLHWYTGEGMDEMEF
TEAESNMNDLVSEYQQYQDA
Ligand information
Ligand ID6FS
InChIInChI=1S/C21H25NO8S/c1-27-15-10-19(29-3)16(20(11-15)30-4)7-8-31(25,26)13-14-5-6-18(28-2)17(9-14)22-12-21(23)24/h5-11,22H,12-13H2,1-4H3,(H,23,24)/b8-7+
InChIKeyOWBFCJROIKNMGD-BQYQJAHWSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4COc1ccc(cc1NCC(=O)O)CS(=O)(=O)C=Cc2c(cc(cc2OC)OC)OC
CACTVS 3.385COc1cc(OC)c(\C=C\[S](=O)(=O)Cc2ccc(OC)c(NCC(O)=O)c2)c(OC)c1
OpenEye OEToolkits 2.0.4COc1ccc(cc1NCC(=O)O)CS(=O)(=O)/C=C/c2c(cc(cc2OC)OC)OC
CACTVS 3.385COc1cc(OC)c(C=C[S](=O)(=O)Cc2ccc(OC)c(NCC(O)=O)c2)c(OC)c1
ACDLabs 12.01c1c(cc(c(c1OC)\C=C\S(Cc2ccc(c(c2)NCC(O)=O)OC)(=O)=O)OC)OC
FormulaC21 H25 N O8 S
NameN-[2-methoxy-5-({[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonyl}methyl)phenyl]glycine
ChEMBLCHEMBL1241855
DrugBankDB12146
ZINCZINC000003942646
PDB chain5ov7 Chain B Residue 504 [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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PDB5ov7 Combined CRISPRi/a-Based Chemical Genetic Screens Reveal that Rigosertib Is a Microtubule-Destabilizing Agent.
Resolution2.402 Å
Binding residue
(original residue number in PDB)		V238 C241 L242 L248 A250 K254 L255 N258 A316 I318 N349 V351 K352 T376 I378
Binding residue
(residue number reindexed from 1)		V236 C239 L240 L246 A248 K252 L253 N256 A306 I308 N339 V341 K342 T358 I360
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
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:5ov7, PDBe:5ov7, PDBj:5ov7
PDBsum5ov7
PubMed28985505
UniProtQ6B856|TBB2B_BOVIN Tubulin beta-2B chain (Gene Name=TUBB2B)

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