Structure of PDB 6hx8 Chain C Binding Site BS03

Receptor Information
>6hx8 Chain C (length=440) 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
KRAFVHWYVGEGMEEGEFSEAREDMAALEKDYEEVGVDSV
Ligand information
Ligand IDGXN
InChIInChI=1S/C19H23BrN2O6S/c1-25-16-9-14-11-22(5-4-13(14)8-17(16)28-29(21,23)24)10-12-6-15(20)19(27-3)18(7-12)26-2/h6-9H,4-5,10-11H2,1-3H3,(H2,21,23,24)
InChIKeyAAQOREQGNICBFR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6COc1cc(cc(c1OC)Br)CN2CCc3cc(c(cc3C2)OC)OS(=O)(=O)N
CACTVS 3.385COc1cc2CN(CCc2cc1O[S](N)(=O)=O)Cc3cc(Br)c(OC)c(OC)c3
FormulaC19 H23 Br N2 O6 S
Name[2-[(3-bromanyl-4,5-dimethoxy-phenyl)methyl]-7-methoxy-3,4-dihydro-1~{H}-isoquinolin-6-yl] sulfamate
ChEMBLCHEMBL3622051
DrugBank
ZINCZINC000473133947
PDB chain6hx8 Chain D Residue 503 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6hx8 Tetrahydroisoquinoline Sulfamates as Potent Microtubule Disruptors: Synthesis, Antiproliferative and Antitubulin Activity of Dichlorobenzyl-Based Derivatives, and a Tubulin Cocrystal Structure.
Resolution2.402 Å
Binding residue
(original residue number in PDB)		S178 T179 V181
Binding residue
(residue number reindexed from 1)		S178 T179 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: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:6hx8, PDBe:6hx8, PDBj:6hx8
PDBsum6hx8
PubMed30775645
UniProtP81947|TBA1B_BOVIN Tubulin alpha-1B chain

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