Structure of PDB 7cek Chain D Binding Site BS02

Receptor Information
>7cek Chain D (length=423) 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
RKLAVNMVPFPRLHFFMPGFAPLTSLTVPELTQQMFDSKNMMAACDPRHG
RYLTVAAIFRGRMSMKEVDEQMLNVQNKNSSYFVEWIPNNVKTAVCDIPP
RGLKMSATFIGNSTAIQELFKRISEQFTAMFRRKAFLHWYTGEGMDEMEF
TEAESNMNDLVSEYQQYQDATAD
Ligand information
Ligand IDFW9
InChIInChI=1S/C19H18N4O3/c1-24-14-4-2-3-13(8-14)15-9-18(23-19(20)22-15)21-10-12-5-6-16-17(7-12)26-11-25-16/h2-9H,10-11H2,1H3,(H3,20,21,22,23)
InChIKeyFABQUVYDAXWUQP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7COc1cccc(c1)c2cc(nc(n2)N)NCc3ccc4c(c3)OCO4
CACTVS 3.385COc1cccc(c1)c2cc(NCc3ccc4OCOc4c3)nc(N)n2
FormulaC19 H18 N4 O3
NameN4-(1,3-benzodioxol-5-ylmethyl)-6-(3-methoxyphenyl)pyrimidine-2,4-diamine
ChEMBLCHEMBL4303671
DrugBank
ZINCZINC000044063027
PDB chain7cek 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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PDB7cek Small Molecules Promote Selective Denaturation and Degradation of Tubulin Heterodimers through a Low-Barrier Hydrogen Bond.
Resolution2.696 Å
Binding residue
(original residue number in PDB)		N165 F167 E198 Y200 V236 T237 C239 L240 L246 L250 L253 M257 A314 I376
Binding residue
(residue number reindexed from 1)		N165 F167 E198 Y200 V236 T237 C239 L240 L246 L250 L253 M257 A306 I360
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
View graph for
Cellular Component
External links
PDB RCSB:7cek, PDBe:7cek, PDBj:7cek
PDBsum7cek
PubMed35762925
UniProtP02554|TBB_PIG Tubulin beta chain

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