Structure of PDB 5lp6 Chain B Binding Site BS02

Receptor Information
>5lp6 Chain B (length=422) 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
RKLAVNMVPFPRLHFFMPGFAPLTSRALTVPELTQQMFDSKNMMAACDPR
HGRYLTVAAIFRGRMSMKEVDEQMLNVQNKNSSYFVEWIPNNVKTAVCDI
PPRGLKMSATFIGNSTAIQELFKRISEQFTAMFRRKAFLHWYTGEGMDEM
EFTEAESNMNDLVSEYQQYQDA
Ligand information
Ligand ID71P
InChIInChI=1S/C22H25NO5S/c1-12(24)23-16-8-6-13-10-18(26-2)21(27-3)22(28-4)20(13)14-7-9-19(29-5)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)/t16-/m1/s1
InChIKeyCMEGANPVAXDBPL-MRXNPFEDSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1cc2CC[C@@H](NC(C)=O)C3=CC(=O)C(=CC=C3c2c(OC)c1OC)SC
OpenEye OEToolkits 2.0.5CC(=O)NC1CCc2cc(c(c(c2C3=CC=C(C(=O)C=C13)SC)OC)OC)OC
CACTVS 3.385COc1cc2CC[CH](NC(C)=O)C3=CC(=O)C(=CC=C3c2c(OC)c1OC)SC
OpenEye OEToolkits 2.0.5CC(=O)N[C@@H]1CCc2cc(c(c(c2C3=CC=C(C(=O)C=C13)SC)OC)OC)OC
FormulaC22 H25 N O5 S
Name~{N}-[(7~{R})-1,2,3-trimethoxy-10-methylsulfanyl-9-oxidanylidene-6,7-dihydro-5~{H}-benzo[a]heptalen-7-yl]ethanamide
ChEMBLCHEMBL262394
DrugBank
ZINCZINC000001731696
PDB chain5lp6 Chain B Residue 504 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5lp6 Tools for the rational design of bivalent microtubule-targeting drugs.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		C241 L248 N249 A250 L255 N258 T314 A316 I318 N350 K352
Binding residue
(residue number reindexed from 1)		C239 L246 N247 A248 L253 N256 T306 A308 I310 N342 K344
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.76,Kd=17.2uM
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:5lp6, PDBe:5lp6, PDBj:5lp6
PDBsum5lp6
PubMed27613098
UniProtQ6B856|TBB2B_BOVIN Tubulin beta-2B chain (Gene Name=TUBB2B)

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