Structure of PDB 5jvd Chain B Binding Site BS01

Receptor Information
>5jvd Chain B (length=425) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
REIVHIQAGQCGNQIGAKFWEVISDEHGIDPTGSYHGDSDLQLERINVYY
NEATGNKYVPRAILVDLEPGTMDSVRSGPFGQIFRPDNFVFGQSGAGNNW
AKGHYTEGAELVDSVLDVVRKESESCDCLQGFQLTHSLGGGTGSGMGTLL
ISKIREEYPDRIMNTFSVMPSPKVSDTVVEPYNATLSVHQLVENTDETYC
IDNEALYDICFRTLKLTTPTYGDLNHLVSATMSGVTTCLRFPGQLNADLR
KLAVNMVPFPRLHFFMPGFAPLTSQYRALTVPELTQQMFDSKNMMAACDP
RHGRYLTVAAIFRGRMSMKEVDEQMLNVQNKNSSYFVEWIPNNVKTAVCD
IPPRGLKMSATFIGNSTAIQELFKRISEQFTAMFRRKAFLHWYTGEGMDE
MEFTEAESNMNDLVSEYQQYQDATA
Ligand information
Ligand ID6NL
InChIInChI=1S/C19H18O6/c1-11(6-12-4-5-15(22-2)14(20)7-12)18(21)13-8-16(23-3)19-17(9-13)24-10-25-19/h4-9,20H,10H2,1-3H3/b11-6+
InChIKeyIYAYDNORGNGYOF-IZZDOVSWSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4CC(=Cc1ccc(c(c1)O)OC)C(=O)c2cc3c(c(c2)OC)OCO3
OpenEye OEToolkits 2.0.4C/C(=C\c1ccc(c(c1)O)OC)/C(=O)c2cc3c(c(c2)OC)OCO3
CACTVS 3.385COc1ccc(\C=C(/C)C(=O)c2cc(OC)c3OCOc3c2)cc1O
ACDLabs 12.01COc1c(O)cc(cc1)[C@H]=C(C)C(=O)c2cc(c3c(c2)OCO3)OC
CACTVS 3.385COc1ccc(C=C(C)C(=O)c2cc(OC)c3OCOc3c2)cc1O
FormulaC19 H18 O6
Name(2E)-3-(3-hydroxy-4-methoxyphenyl)-1-(7-methoxy-2H-1,3-benzodioxol-5-yl)-2-methylprop-2-en-1-one
ChEMBL
DrugBank
ZINCZINC000584904725
PDB chain5jvd Chain B Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5jvd Antivascular and antitumor properties of the tubulin-binding chalcone TUB091.
Resolution2.393 Å
Binding residue
(original residue number in PDB)		V238 C241 L242 A250 D251 K254 L255 N258 M259 I318 N350 K352
Binding residue
(residue number reindexed from 1)		V235 C238 L239 A247 D248 K251 L252 N255 M256 I311 N343 K345
Annotation score1
Binding affinityMOAD: Ka=13000000M^-1
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
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:5jvd, PDBe:5jvd, PDBj:5jvd
PDBsum5jvd
PubMed27224920
UniProtQ6B856|TBB2B_BOVIN Tubulin beta-2B chain (Gene Name=TUBB2B)

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