Structure of PDB 8jjc Chain B Binding Site BS01

Receptor Information
>8jjc Chain B (length=425) Species: 9823 (Sus scrofa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
REIVHIQAGQCGNQIGAKFWEVISDEHGIDPTGSYHGDSDLQLERINVYY
NEAAGNKYVPRAILVDLEPGTMDSVRSGPFGQIFRPDNFVFGQSGAGNNW
AKGHYTEGAELVDSVLDVVRKESESCDCLQGFQLTHSLGGGTGSGMGTLL
ISKIREEYPDRIMNTFSVVPSPKVSDTVVEPYNATLSVHQLVENTDETYC
IDNEALYDICFRTLKLTTPTYGDLNHLVSATMSGVTTCLRFPGQLNADLR
KLAVNMVPFPRLHFFMPGFAPLTSQYRALTVPELTQQMFDAKNMMAACDP
RHGRYLTVAAVFRGRMSMKEVDEQMLNVQNKNSSYFVEWIPNNVKTAVCD
IPPRGLKMSATFIGNSTAIQELFKRISEQFTAMFRRKAFLHWYTGEGMDE
MEFTEAESNMNDLVSEYQQYQDATA
Ligand information
Ligand IDUPO
InChIInChI=1S/C22H24N4O3/c1-27-17-6-4-5-15(9-17)18-12-21(25-22(23)24-18)26-8-7-14-10-19(28-2)20(29-3)11-16(14)13-26/h4-6,9-12H,7-8,13H2,1-3H3,(H2,23,24,25)
InChIKeyNPOWEYVUOJZLJJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1cccc(c1)c2cc(nc(N)n2)N3CCc4cc(OC)c(OC)cc4C3
OpenEye OEToolkits 2.0.7COc1cccc(c1)c2cc(nc(n2)N)N3CCc4cc(c(cc4C3)OC)OC
FormulaC22 H24 N4 O3
Name4-(6,7-dimethoxy-3,4-dihydro-1~{H}-isoquinolin-2-yl)-6-(3-methoxyphenyl)pyrimidin-2-amine
ChEMBL
DrugBank
ZINC
PDB chain8jjc 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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PDB8jjc Structure-based design and synthesis of BML284 derivatives: A novel class of colchicine-site noncovalent tubulin degradation agents.
Resolution2.76 Å
Binding residue
(original residue number in PDB)		N165 F167 E198 Y200 V236 T237 C239 L240 L250 L253 A314 V316 I376
Binding residue
(residue number reindexed from 1)		N164 F166 E197 Y199 V235 T236 C238 L239 L249 L252 A309 V311 I363
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:8jjc, PDBe:8jjc, PDBj:8jjc
PDBsum8jjc
PubMed38430854
UniProtP02554|TBB_PIG Tubulin beta chain

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