Structure of PDB 6x1e Chain B Binding Site BS02

Receptor Information
>6x1e Chain B (length=427) Species: 9823 (Sus scrofa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
REIVHIQAGQCGNQIGAKFWEVISDEHGIDPTGSYHGDSDLQLERINVYY
NEATGNKYVPRAILVDLEPGTMDSVRSGPFGQIFRPDNFVFGQSGAGNNW
AKGHYTEGAELVDSVLDVVRKESESCDCLQGFQLTHSLGGGTGSGMGTLL
ISKIREEYPDRIMNTFSVMPSPKVSDTVVEPYNATLSVHQLVENTDETYC
IDNEALYDICFRTLKLTTPTYGDLNHLVSATMSGVTTCLRFPGQLNADLR
KLAVNMVPFPRLHFFMPGFAPLTSRGSQQYRALTVPELTQQMFDSKNMMA
ACDPRHGRYLTVAAIFRGRMSMKEVDEQMLNVQNKNSSYFVEWIPNNVKT
AVCDIPPRGLKMSATFIGNSTAIQELFKRISEQFTAMFRRKAFLHWYTGE
GMDEMEFTEAESNMNDLVSEYQQYQDA
Ligand information
Ligand IDY5L
InChIInChI=1S/C16H15ClN4O2/c1-23-9-5-6-13-12(7-9)18-14(22)8-21(13)15-10-3-2-4-11(10)19-16(17)20-15/h5-7H,2-4,8H2,1H3,(H,18,22)
InChIKeyJFFNCFQJSOVJEN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1ccc2N(CC(=O)Nc2c1)c3nc(Cl)nc4CCCc34
OpenEye OEToolkits 2.0.7COc1ccc2c(c1)NC(=O)CN2c3c4c(nc(n3)Cl)CCC4
ACDLabs 12.01c1(Cl)nc4c(c(n1)N3c2ccc(cc2NC(=O)C3)OC)CCC4
FormulaC16 H15 Cl N4 O2
Name4-(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-7-methoxy-3,4-dihydroquinoxalin-2(1H)-one
ChEMBLCHEMBL4879163
DrugBank
ZINC
PDB chain6x1e Chain B Residue 505 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6x1e X-ray Crystallography-Guided Design, Antitumor Efficacy, and QSAR Analysis of Metabolically Stable Cyclopenta-Pyrimidinyl Dihydroquinoxalinone as a Potent Tubulin Polymerization Inhibitor.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		C239 L240 L246 A248 L253 N256 M257 A314 A315 N348 K350
Binding residue
(residue number reindexed from 1)		C238 L239 L245 A247 L252 N255 M256 A313 A314 N347 K349
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:6x1e, PDBe:6x1e, PDBj:6x1e
PDBsum6x1e
PubMed34406768
UniProtP02554|TBB_PIG Tubulin beta chain

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