Structure of PDB 6o61 Chain A Binding Site BS03

Receptor Information
>6o61 Chain A (length=437) Species: 9823 (Sus scrofa) [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 IDKUM
InChIInChI=1S/C21H19N3O4/c1-26-17-8-12(9-18(27-2)20(17)28-3)19(25)16-11-23-21(24-16)14-10-22-15-7-5-4-6-13(14)15/h4-11,22H,1-3H3,(H,23,24)
InChIKeyWQGVHOVEXMOLOK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6COc1cc(cc(c1OC)OC)C(=O)c2cnc([nH]2)c3c[nH]c4c3cccc4
CACTVS 3.385COc1cc(cc(OC)c1OC)C(=O)c2[nH]c(nc2)c3c[nH]c4ccccc34
ACDLabs 12.01c1(c(c(OC)cc(c1)C(=O)c2cnc(n2)c4c3ccccc3nc4)OC)OC
FormulaC21 H19 N3 O4
Name[2-(1H-indol-3-yl)-1H-imidazol-5-yl](3,4,5-trimethoxyphenyl)methanone
ChEMBLCHEMBL2163631
DrugBank
ZINCZINC000095555435
PDB chain6o61 Chain B Residue 505 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6o61 Structure-Guided Design, Synthesis, and Biological Evaluation of (2-(1H-Indol-3-yl)-1H-imidazol-4-yl)(3,4,5-trimethoxyphenyl) Methanone (ABI-231) Analogues Targeting the Colchicine Binding Site in Tubulin.
Resolution2.599 Å
Binding residue
(original residue number in PDB)		T179 A180 V181
Binding residue
(residue number reindexed from 1)		T179 A180 V181
Annotation score1
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:0005856 cytoskeleton
GO:0005874 microtubule
GO:0015630 microtubule cytoskeleton

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:6o61, PDBe:6o61, PDBj:6o61
PDBsum6o61
PubMed31251599
UniProtQ2XVP4|TBA1B_PIG Tubulin alpha-1B chain (Gene Name=TUBA1B)

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