Structure of PDB 5xkg Chain B Binding Site BS02

Receptor Information
>5xkg Chain B (length=428) 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
RKLAVNMVPFPRLHFFMPGFAPLTSRGSQQYRALTVPELTQQMFDSKNMM
AACDPRHGRYLTVAAIFRGRMSMKEVDEQMLNVQNKNSSYFVEWIPNNVK
TAVCDIPPRGLKMSATFIGNSTAIQELFKRISEQFTAMFRRKAFLHWYTG
EGMDEMEFTEAESNMNDLVSEYQQYQDA
Ligand information
Ligand ID890
InChIInChI=1S/C17H16N2O3/c1-19(11-7-8-16(21-2)13(18)9-11)14-10-17(20)22-15-6-4-3-5-12(14)15/h3-10H,18H2,1-2H3
InChIKeyBSBGOXRTSLNAPO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CN(c1ccc(c(c1)N)OC)C2=CC(=O)Oc3c2cccc3
CACTVS 3.385COc1ccc(cc1N)N(C)C2=CC(=O)Oc3ccccc23
FormulaC17 H16 N2 O3
Name4-[(3-azanyl-4-methoxy-phenyl)-methyl-amino]chromen-2-one
ChEMBLCHEMBL4591592
DrugBank
ZINC
PDB chain5xkg 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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PDB5xkg Identification of a powerful and reversible microtubule-inhibitor with efficacy against multidrug-resistant tumors
Resolution2.2 Å
Binding residue
(original residue number in PDB)		C239 L246 A248 K252 L253 N256 A314 A315 I316 N348 K350
Binding residue
(residue number reindexed from 1)		C239 L246 A248 K252 L253 N256 A314 A315 I316 N348 K350
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
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Cellular Component
External links
PDB RCSB:5xkg, PDBe:5xkg, PDBj:5xkg
PDBsum5xkg
PubMed
UniProtP02554|TBB_PIG Tubulin beta chain

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