Structure of PDB 6gf3 Chain A Binding Site BS03

Receptor Information
>6gf3 Chain A (length=437) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MRECISIHVGQAGVQIGNACWELYCLEHGIQPDGQMPSDKTIGGGDDSFN
TFFSETGAGKHVPRAVFVDLEPTVIDEVRTGTYRQLFHPEQLITGKEDAA
NNYARGHYTIGKEIIDLVLDRIRKLADQCTGLQGFLVFHSFGGGTGSGFT
SLLMERLSVDYGKKSKLEFSIYPAPQVSTAVVEPYNSILTTHTTLEHSDC
AFMVDNEAIYDICRRNLDIERPTYTNLNRLISQIVSSITASLRFDGALNV
DLTEFQTNLVPYPRIHFPLATYAPVISAEKAYHEQLSVAEITNACFEPAN
QMVKCDPRHGKYMACCLLYRGDVVPKDVNAAIATIKTKRSIQFVDWCPTG
FKVGINYQPPTVVPGGDLAKVQRAVCMLSNTTAIAEAWARLDHKFDLMYA
KRAFVHWYVGEGMEEGEFSEAREDMAALEKDYEEVGV
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)		T179 A180
Binding residue
(residue number reindexed from 1)		T179 A180
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.84,Ki=14.3uM
Enzymatic activity
Enzyme Commision number 3.6.5.-
Gene Ontology
Molecular Function
GO:0003924 GTPase activity
GO:0005200 structural constituent of cytoskeleton
GO:0005525 GTP binding
GO:0016787 hydrolase activity
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:0005829 cytosol
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
UniProtP81947|TBA1B_BOVIN Tubulin alpha-1B chain

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