Structure of PDB 7exc Chain B Binding Site BS02

Receptor Information
>7exc 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
NEAAGNKYVPRAILVDLEPGTMDSVRSGPFGQIFRPDNFVFGQSGAGNNW
AKGHYTEGAELVDSVLDVVRKESESCDCLQGFQLTHSLGGGTGSGMGTLL
ISKIREEYPDRIMNTFSVVPSPKVSDTVVEPYNATLSVHQLVENTDETYC
IDNEALYDICFRTLKLTTPTYGDLNHLVSATMSGVTTCLRFPGQLNADLR
KLAVNMVPFPRLHFFMPGFAPLTSRGSQQYRALTVPELTQQMFDAKNMMA
ACDPRHGRYLTVAAVFRGRMSMKEVDEQMLNVQNKNSSYFVEWIPNNVKT
AVCDIPPRGLKMSATFIGNSTAIQELFKRISEQFTAMFRRKAFLHWYTGE
GMDEMEFTEAESNMNDLVSEYQQYQDA
Ligand information
Ligand IDJEL
InChIInChI=1S/C25H19N3O3/c1-2-7-21-19(6-1)20-12-25(27-14-22(20)28-21)26-13-16-4-3-5-17(10-16)31-18-8-9-23-24(11-18)30-15-29-23/h1-12,14,28H,13,15H2,(H,26,27)
InChIKeyAGUNDEAVRTZOAH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C1Oc2ccc(Oc3cccc(CNc4cc5c([nH]c6ccccc56)cn4)c3)cc2O1
OpenEye OEToolkits 2.0.7c1ccc2c(c1)c3cc(ncc3[nH]2)NCc4cccc(c4)Oc5ccc6c(c5)OCO6
FormulaC25 H19 N3 O3
NameN-[[3-(1,3-benzodioxol-5-yloxy)phenyl]methyl]-9H-pyrido[3,4-b]indol-3-amine
ChEMBLCHEMBL5081610
DrugBank
ZINC
PDB chain7exc Chain B Residue 503 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7exc Structure-Based Design and Synthesis of N-Substituted 3-Amino-beta-Carboline Derivatives as Potent alpha beta-Tubulin Degradation Agents
Resolution2.39 Å
Binding residue
(original residue number in PDB)		F20 Q134 T136 T166 F167 E198 Y200 M233 L240 L250 L253 M257 A314 V316
Binding residue
(residue number reindexed from 1)		F19 Q133 T135 T165 F166 E197 Y199 M232 L239 L249 L252 M256 A313 V315
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:7exc, PDBe:7exc, PDBj:7exc
PDBsum7exc
PubMed
UniProtP02554|TBB_PIG Tubulin beta chain

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