Structure of PDB 5xke Chain D Binding Site BS02

Receptor Information
>5xke Chain D (length=421) 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
RKLAVNMVPFPRLHFFMPGFAPLLTVPELTQQMFDSKNMMAACDPRHGRY
LTVAAIFRGRMSMKEVDEQMLNVQNKNSSYFVEWIPNNVKTAVCDIPPRG
LKMSATFIGNSTAIQELFKRISEQFTAMFRRKAFLHWYTGEGMDEMEFTE
AESNMNDLVSEYQQYQDATAD
Ligand information
Ligand IDLON
InChIInChI=1S/C21H25NO5/c1-22-15-8-6-12-10-18(25-3)20(26-4)21(27-5)19(12)13-7-9-17(24-2)16(23)11-14(13)15/h7,9-11,15,22H,6,8H2,1-5H3/t15-/m0/s1
InChIKeyNNJPGOLRFBJNIW-HNNXBMFYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CN[C@H]1CCc2cc(c(c(c2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC
CACTVS 3.385CN[CH]1CCc2cc(OC)c(OC)c(OC)c2C3=CC=C(OC)C(=O)C=C13
CACTVS 3.385CN[C@H]1CCc2cc(OC)c(OC)c(OC)c2C3=CC=C(OC)C(=O)C=C13
OpenEye OEToolkits 2.0.6CNC1CCc2cc(c(c(c2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC
FormulaC21 H25 N O5
Name(7S)-1,2,3,10-tetramethoxy-7-(methylamino)-6,7-dihydro-5H-benzo[a]heptalen-9-one
ChEMBLCHEMBL312862
DrugBankDB13318
ZINCZINC000003872132
PDB chain5xke 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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PDB5xke Identification of a powerful and reversible microtubule-inhibitor with efficacy against multidrug-resistant tumors
Resolution2.6 Å
Binding residue
(original residue number in PDB)		C239 L240 L246 A248 K252 L253 N256 N348 K350
Binding residue
(residue number reindexed from 1)		C239 L240 L246 A248 K252 L253 N256 N338 K340
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
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:5xke, PDBe:5xke, PDBj:5xke
PDBsum5xke
PubMed
UniProtP02554|TBB_PIG Tubulin beta chain

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