Structure of PDB 7tte Chain B Binding Site BS02

Receptor Information
>7tte 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]
MREIVHIQAGQCGNQIGAKFWEVISDEHGIDPTGSYHGDSDLQLERINVY
YNEATGNKYVPRAILVDLEPGTMDSVRSGPFGQIFRPDNFVFGQSGAGNN
WAKGHYTEGAELVDSVLDVVRKESESCDCLQGFQLTHSLGGGTGSGMGTL
LISKIREEYPDRIMNTFSVMPSPKVSDTVVEPYNATLSVHQLVENTDETY
CIDNEALYDICFRTLKLTTPTYGDLNHLVSATMSGVTTCLRFPGQLNADL
RKLAVNMVPFPRLHFFMPGFAPLTSRGSLTVPELTQQMFDSKNMMAACDP
RHGRYLTVAAIFRGRMSMKEVDEQMLNVQNKNSSYFVEWIPNNVKTAVCD
IPPRGLKMSATFIGNSTAIQELFKRISEQFTAMFRRKAFLHWYTGEGMDE
MEFTEAESNMNDLVSEYQQYQDATA
Ligand information
Ligand IDJVR
InChIInChI=1S/C19H21N5O2/c1-26-12-7-8-16-15(9-12)21-17(25)10-24(16)18-13-3-2-4-14(13)22-19(23-18)20-11-5-6-11/h7-9,11H,2-6,10H2,1H3,(H,21,25)(H,20,22,23)
InChIKeyPQVFTRMKRDTVIW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01COc1ccc2c(NC(=O)CN2c2nc(NC3CC3)nc3CCCc32)c1
OpenEye OEToolkits 2.0.7COc1ccc2c(c1)NC(=O)CN2c3c4c(nc(n3)NC5CC5)CCC4
CACTVS 3.385COc1ccc2N(CC(=O)Nc2c1)c3nc(NC4CC4)nc5CCCc35
FormulaC19 H21 N5 O2
Name4-[2-(cyclopropylamino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-7-methoxy-3,4-dihydroquinoxalin-2(1H)-one
ChEMBL
DrugBank
ZINC
PDB chain7tte Chain B Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7tte Design, Synthesis, and Biological Evaluation of Pyrimidine Dihydroquinoxalinone Derivatives as Tubulin Colchicine Site-Binding Agents That Displayed Potent Anticancer Activity Both In Vitro and In Vivo.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		C239 L246 A248 L253 N256 M257 K350
Binding residue
(residue number reindexed from 1)		C239 L246 A248 L253 N256 M257 K345
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:7tte, PDBe:7tte, PDBj:7tte
PDBsum7tte
PubMed37082747
UniProtP02554|TBB_PIG Tubulin beta chain

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