Structure of PDB 5h7o Chain D Binding Site BS02

Receptor Information
>5h7o Chain D (length=421) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MREIVHIQAGQCGNQIGAKFWEVISDEHGIDPTGSYHGDSDLQLERINVY
YNEATGNKYVPRAILVDLEPGTMDSVRSGPFGQIFRPDNFVFGQSGAGNN
WAKGHYTEGAELVDSVLDVVRKESESCDCLQGFQLTHSLGGGTGSGMGTL
LISKIREEYPDRIMNTFSVMPSPKVSDTVVEPYNATLSVHQLVENTDETY
CIDNEALYDICFRTLKLTTPTYGDLNHLVSATMSGVTTCLRFPGQLNADL
RKLAVNMVPFPRLHFFMPGFAPLLTVPELTQQMFDSKNMMAACDPRHGRY
LTVAAIFRGRMSMKEVDEQMLNVQNKNSSYFVEWIPNNVKTAVCDIPPRG
LKMSATFIGNSTAIQELFKRISEQFTAMFRRKAFLHWYTGEGMDEMEFTE
AESNMNDLVSEYQQYQDATAD
Ligand information
Ligand ID7Q7
InChIInChI=1S/C23H20N4O3/c1-28-18-11-13(12-19(29-2)22(18)30-3)20-21-17(8-10-25-20)26-23(27-21)15-5-4-6-16-14(15)7-9-24-16/h4-12,24H,1-3H3,(H,26,27)
InChIKeyGZJHBGSBVSNHCJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1cc(cc(OC)c1OC)c2nccc3[nH]c(nc23)c4cccc5[nH]ccc45
OpenEye OEToolkits 2.0.6COc1cc(cc(c1OC)OC)c2c3c(ccn2)[nH]c(n3)c4cccc5c4cc[nH]5
ACDLabs 12.01COc1c(c(OC)cc(c1)c2nccc3c2nc(n3)c4cccc5c4ccn5)OC
FormulaC23 H20 N4 O3
Name2-(1H-indol-4-yl)-4-(3,4,5-trimethoxyphenyl)-1H-imidazo[4,5-c]pyridine
ChEMBLCHEMBL3633360
DrugBank
ZINCZINC000473167251
PDB chain5h7o Chain D Residue 503 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB5h7o A Potent, Metabolically Stable Tubulin Inhibitor Targets the Colchicine Binding Site and Overcomes Taxane Resistance.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		V236 C239 L240 L246 A248 K252 L253 N256 M257 V313 I316 N348 K350
Binding residue
(residue number reindexed from 1)		V236 C239 L240 L246 A248 K252 L253 N256 M257 V303 I306 N338 K340
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:5h7o, PDBe:5h7o, PDBj:5h7o
PDBsum5h7o
PubMed29180476
UniProtQ6B856|TBB2B_BOVIN Tubulin beta-2B chain (Gene Name=TUBB2B)

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