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Structure of PDB 5yl2 Chain B Binding Site BS02

Receptor Information >5yl2 Chain B (length=428) Species: 9823 (Sus scrofa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure] MREIVHIQAGQCGNQIGAKFWEVISDEHGIDPTGSYHGDSDLQLERINVY YNEATGNKYVPRAILVDLEPGTMDSVRSGPFGQIFRPDNFVFGQSGAGNN WAKGHYTEGAELVDSVLDVVRKESESCDCLQGFQLTHSLGGGTGSGMGTL LISKIREEYPDRIMNTFSVMPSPKVSDTVVEPYNATLSVHQLVENTDETY CIDNEALYDICFRTLKLTTPTYGDLNHLVSATMSGVTTCLRFPGQLNADL RKLAVNMVPFPRLHFFMPGFAPLTSRGSQQYRALTVPELTQQMFDSKNMM AACDPRHGRYLTVAAIFRGRMSMKEVDEQMLNVQNKNSSYFVEWIPNNVK TAVCDIPPRGLKMSATFIGNSTAIQELFKRISEQFTAMFRRKAFLHWYTG EGMDEMEFTEAESNMNDLVSEYQQYQDA

Ligand information Ligand ID 8WU InChI InChI=1S/C22H22O5/c1-22(2)12-11-16-19(25-3)10-7-15(21(16)27-22)17(23)8-5-14-6-9-20(26-4)18(24)13-14/h5-13,24H,1-4H3/b8-5+ InChIKey XJMCEQUUSGXSES-VMPITWQZSA-N SMILES Software SMILES OpenEye OEToolkits 2.0.6 CC1(C=Cc2c(ccc(c2O1)C(=O)/C=C/c3ccc(c(c3)O)OC)OC)C CACTVS 3.385 COc1ccc(C=CC(=O)c2ccc(OC)c3C=CC(C)(C)Oc23)cc1O OpenEye OEToolkits 2.0.6 CC1(C=Cc2c(ccc(c2O1)C(=O)C=Cc3ccc(c(c3)O)OC)OC)C CACTVS 3.385 COc1ccc(/C=C/C(=O)c2ccc(OC)c3C=CC(C)(C)Oc23)cc1O Formula C22 H22 O5 Name (E)-1-(5-methoxy-2,2-dimethyl-chromen-8-yl)-3-(4-methoxy-3-oxidanyl-phenyl)prop-2-en-1-one ChEMBL CHEMBL2336890 DrugBank ZINC ZINC000095590502 PDB chain 5yl2 Chain B Residue 504 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure Global view Local view Structure summary [Spin on] [Spin off] [Reset] [High quality] [Low quality] [White background] [Black background] [Spin on] [Spin off] [Reset] [High quality] [Low quality] [White background] [Black background] PDB 5yl2 The compound millepachine and its derivatives inhibit tubulin polymerization by irreversibly binding to the colchicine-binding site in beta-tubulin. Resolution 2.09 Å Binding residue (original residue number in PDB) V236 C239 L246 A248 D249 L253 N256 M257 N348 K350 A352 Binding residue (residue number reindexed from 1) V236 C239 L246 A248 D249 L253 N256 M257 N348 K350 A352 Annotation score 1 Binding affinity MOAD: Kd=31.69uM PDBbind-CN: -logKd/Ki=4.50,Kd=31.69uM

Enzymatic activity Enzyme Commision number ?

Gene Ontology Molecular Function GO:0003924 GTPase activity GO:0005200 structural constituent of cytoskeleton GO:0005515 protein binding GO:0005525 GTP binding 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

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