Structure of PDB 6hx8 Chain D Binding Site BS02

Receptor Information
>6hx8 Chain D (length=420) 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
KLAVNMVPFPRLHFFMPGFAPLLTVPELTQQMFDSKNMMAACDPRHGRYL
TVAAIFRGRMSMKEVDEQMLNVQNKNSSYFVEWIPNNVKTAVCDIPPRGL
KMSATFIGNSTAIQELFKRISEQFTAMFRRKAFLHWYTGEGMDEMEFTEA
ESNMNDLVSEYQQYQDATAD
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)		V238 C241 N249 L255 N258 T314 A316 A317 N349 N350 V351 K352
Binding residue
(residue number reindexed from 1)		V235 C238 N246 L252 N255 T301 A303 A304 N336 N337 V338 K339
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
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:6hx8, PDBe:6hx8, PDBj:6hx8
PDBsum6hx8
PubMed30775645
UniProtQ6B856|TBB2B_BOVIN Tubulin beta-2B chain (Gene Name=TUBB2B)

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