Structure of PDB 5cb4 Chain B Binding Site BS02

Receptor Information
>5cb4 Chain B (length=427) Species: 41807 (Sus barbatus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
REIVHIQAGQCGNQIGAKFWEVISDEHGIDPTGSYHGDSDLQLERINVYY
NEATGNKYVPRAILVDLEPGTMDSVRSGPFGQIFRPDNFVFGQSGAGNNW
AKGHYTEGAELVDSVLDVVRKESESCDCLQGFQLTHSLGGGTGSGMGTLL
ISKIREEYPDRIMNTFSVMPSPKVSDTVVEPYNATLSVHQLVENTDETYC
IDNEALYDICFRTLKLTTPTYGDLNHLVSATMSGVTTCLRFPGQLNADLR
KLAVNMVPFPRLHFFMPGFAPLTSRGSQQYRALTVPELTQQMFDSKNMMA
ACDPRHGRYLTVAAIFRGRMSMKEVDEQMLNVQNKNSSYFVEWIPNNVKT
AVCDIPPRGLKMSATFIGNSTAIQELFKRISEQFTAMFRRKAFLHWYTGE
GMDEMEFTEAESNMNDLVSEYQQYQDA
Ligand information
Ligand IDTIV
InChIInChI=1S/C23H19N3O2/c27-22-19(16-11-24-18-9-2-1-7-14(16)18)20(23(28)25-22)17-12-26-10-4-6-13-5-3-8-15(17)21(13)26/h1-3,5,7-9,11-12,19-20,24H,4,6,10H2,(H,25,27,28)/t19-,20-/m0/s1
InChIKeyUCEQXRCJXIVODC-PMACEKPBSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4c1ccc2c(c1)c(c[nH]2)C3C(C(=O)NC3=O)c4cn5c6c4cccc6CCC5
OpenEye OEToolkits 2.0.4c1ccc2c(c1)c(c[nH]2)[C@H]3[C@@H](C(=O)NC3=O)c4cn5c6c4cccc6CCC5
CACTVS 3.385O=C1NC(=O)[C@H]([C@@H]1c2c[nH]c3ccccc23)c4cn5CCCc6cccc4c56
CACTVS 3.385O=C1NC(=O)[CH]([CH]1c2c[nH]c3ccccc23)c4cn5CCCc6cccc4c56
FormulaC23 H19 N3 O2
Name(3R,4R)-3-(5,6-dihydro-4H-pyrrolo[3,2,1-ij]quinolin-1-yl)-4-(1H-indol-3-yl)pyrrolidine-2,5-dione;
Tivantinib
ChEMBLCHEMBL2103882
DrugBankDB12200
ZINCZINC000100016063
PDB chain5cb4 Chain B Residue 504 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5cb4 Structures of a diverse set of colchicine binding site inhibitors in complex with tubulin provide a rationale for drug discovery.
Resolution2.193 Å
Binding residue
(original residue number in PDB)		C239 L246 A248 K252 N256 M257 A314 A315 N348 K350
Binding residue
(residue number reindexed from 1)		C238 L245 A247 K251 N255 M256 A313 A314 N347 K349
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003924 GTPase activity
GO:0005200 structural constituent of cytoskeleton
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:5cb4, PDBe:5cb4, PDBj:5cb4
PDBsum5cb4
PubMed26462166
UniProtA0A0R4I995

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