Structure of PDB 5ng1 Chain D Binding Site BS02

Receptor Information
>5ng1 Chain D (length=431) 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
RKLAVNMVPFPRLHFFMPGFAPLTSRGSQQYRALTVPELTQQMFDSKNMM
AACDPRHGRYLTVAAIFRGRMSMKEVDEQMLNVQNKNSSYFVEWIPNNVK
TAVCDIPPRGLKMSATFIGNSTAIQELFKRISEQFTAMFRRKAFLHWYTG
EGMDEMEFTEAESNMNDLVSEYQQYQDATAD
Ligand information
Ligand ID8WB
InChIInChI=1S/C17H18O5/c1-19-14-9-6-11(5-8-13(14)18)12-7-10-15(20-2)17(22-4)16(12)21-3/h5-10H,1-4H3
InChIKeyQIMGSZURBOTPMW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COC1=CC=C(C=CC1=O)c2ccc(OC)c(OC)c2OC
OpenEye OEToolkits 2.0.6COc1ccc(c(c1OC)OC)C2=CC=C(C(=O)C=C2)OC
FormulaC17 H18 O5
Name2-methoxy-5-(2,3,4-trimethoxyphenyl)cyclohepta-2,4,6-trien-1-one
ChEMBLCHEMBL79720
DrugBank
ZINC
PDB chain5ng1 Chain D Residue 503 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5ng1 Zampanolide Binding to Tubulin Indicates Cross-Talk of Taxane Site with Colchicine and Nucleotide Sites.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		C241 L242 L248 A250 D251 L255 N258 A316 N350 K352
Binding residue
(residue number reindexed from 1)		C239 L240 L246 A248 D249 L253 N256 A314 N348 K350
Annotation score1
Binding affinityMOAD: Ka=450000M^-1
BindingDB: IC50=2500nM
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:5ng1, PDBe:5ng1, PDBj:5ng1
PDBsum5ng1
PubMed29023132
UniProtQ6B856|TBB2B_BOVIN Tubulin beta-2B chain (Gene Name=TUBB2B)

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