Structure of PDB 6gf3 Chain B Binding Site BS02

Receptor Information
>6gf3 Chain B (length=421) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
REIVHIQAGQCGNQIGAKFWEVISDEHGIDPTGSYHGDSDLQLERINVYY
NEATGNKYVPRAILVDLEPGTMDSVRSGPFGQIFRPDNFVFGQSGAGNNW
AKGHYTEGAELVDSVLDVVRKESESCDCLQGFQLTHSLGGGTGSGMGTLL
ISKIREEYPDRIMNTFSVMPSPKVSDTVVEPYNATLSVHQLVENTDETYC
IDNEALYDICFRTLKLTTPTYGDLNHLVSATMSGVTTCLRFPGQLNADLR
KLAVNMVPFPRLHFFMPGFAPLQYRALTVPELTQQMFDSKNMMAACDPRH
GRYLTVAAIFRGRMSMKEVDEQMLNVQNKNSSYFVEWIPNNVKTAVCDIP
PRGLKMSATFIGNSTAIQELFKRISEQFTAMFRRKAFLHWYTGEGMDEME
FTEAESNMNDLVSEYQQYQDA
Ligand information
Ligand IDEX5
InChIInChI=1S/C24H28N2O6/c1-5-23-10-13(21(28)30-4)19-24(6-7-26(22(23)24)11-18-20(23)32-18)14-8-17(31-12(2)27)16(29-3)9-15(14)25-19/h8-9,18,20,22,25H,5-7,10-11H2,1-4H3/t18-,20-,22-,23+,24-/m0/s1
InChIKeyZWUDUCJVIQMXIN-YOQJOLSQSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCC12CC(=C3C4(C1N(CC4)CC5C2O5)c6cc(c(cc6N3)OC)OC(=O)C)C(=O)OC
CACTVS 3.385CC[C@@]12CC(=C3Nc4cc(OC)c(OC(C)=O)cc4[C@@]35CCN(C[C@@H]6O[C@H]16)[C@@H]25)C(=O)OC
OpenEye OEToolkits 2.0.7CC[C@]12CC(=C3[C@@]4([C@H]1N(CC4)C[C@H]5[C@@H]2O5)c6cc(c(cc6N3)OC)OC(=O)C)C(=O)OC
CACTVS 3.385CC[C]12CC(=C3Nc4cc(OC)c(OC(C)=O)cc4[C]35CCN(C[CH]6O[CH]16)[CH]25)C(=O)OC
FormulaC24 H28 N2 O6
NameJerantinine B
ChEMBLCHEMBL524485
DrugBank
ZINCZINC000040424181
PDB chain6gf3 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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PDB6gf3 Sustainable Syntheses of (-)-Jerantinines A & E and Structural Characterisation of the Jerantinine-Tubulin Complex at the Colchicine Binding Site.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		C241 A250 L255 N258 M259 A316 I318 N349 N350 K352
Binding residue
(residue number reindexed from 1)		C238 A247 L252 N255 M256 A307 I309 N340 N341 K343
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.84,Ki=14.3uM
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
GO:0046982 protein heterodimerization activity
Biological Process
GO:0000226 microtubule cytoskeleton organization
GO:0000278 mitotic cell cycle
GO:0007017 microtubule-based process
GO:0007399 nervous system development
GO:1902669 positive regulation of axon guidance
Cellular Component
GO:0005737 cytoplasm
GO:0005856 cytoskeleton
GO:0005874 microtubule
GO:0015630 microtubule cytoskeleton

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6gf3, PDBe:6gf3, PDBj:6gf3
PDBsum6gf3
PubMed30006510
UniProtQ6B856|TBB2B_BOVIN Tubulin beta-2B chain (Gene Name=TUBB2B)

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