Structure of PDB 8jjb Chain D Binding Site BS03

Receptor Information
>8jjb 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
YNEAAGNKYVPRAILVDLEPGTMDSVRSGPFGQIFRPDNFVFGQSGAGNN
WAKGHYTEGAELVDSVLDVVRKESESCDCLQGFQLTHSLGGGTGSGMGTL
LISKIREEYPDRIMNTFSVVPSPKVSDTVVEPYNATLSVHQLVENTDETY
CIDNEALYDICFRTLKLTTPTYGDLNHLVSATMSGVTTCLRFPGQLNADL
RKLAVNMVPFPRLHFFMPGFAPLTSLTVPELTQQMFDAKNMMAACDPRHG
RYLTVAAVFRGRMSMKEVDEQMLNVQNKNSSYFVEWIPNNVKTAVCDIPP
RGLKMSATFIGNSTAIQELFKRISEQFTAMFRRKAFLHWYTGEGMDEMEF
TEAESNMNDLVSEYQQYQDATAD
Ligand information
Ligand IDUSI
InChIInChI=1S/C20H19N5O/c1-26-16-4-2-3-14(10-16)18-11-19(25-20(21)24-18)23-12-13-5-6-17-15(9-13)7-8-22-17/h2-11,22H,12H2,1H3,(H3,21,23,24,25)
InChIKeyDOZCEYNDPGHGAV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7COc1cccc(c1)c2cc(nc(n2)N)NCc3ccc4c(c3)cc[nH]4
CACTVS 3.385COc1cccc(c1)c2cc(NCc3ccc4[nH]ccc4c3)nc(N)n2
FormulaC20 H19 N5 O
Name~{N}4-(1~{H}-indol-5-ylmethyl)-6-(3-methoxyphenyl)pyrimidine-2,4-diamine
ChEMBL
DrugBank
ZINC
PDB chain8jjb Chain D Residue 504 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB8jjb Structure-based design and synthesis of BML284 derivatives: A novel class of colchicine-site noncovalent tubulin degradation agents.
Resolution2.68 Å
Binding residue
(original residue number in PDB)		N165 F167 E198 Y200 V236 T237 C239 L240 L246 L250 L253 A314 I376
Binding residue
(residue number reindexed from 1)		N165 F167 E198 Y200 V236 T237 C239 L240 L246 L250 L253 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:8jjb, PDBe:8jjb, PDBj:8jjb
PDBsum8jjb
PubMed38430854
UniProtP02554|TBB_PIG Tubulin beta chain

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