Structure of PDB 5xaf Chain B Binding Site BS03

Receptor Information
>5xaf 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
RKLAVNMVPFPRLHFFMPGFAPLQYRALTVPELTQQMFDSKNMMAACDPR
HGRYLTVAAIFRGRMSMKEVDEQMLNVQNKNSSYFVEWIPNNVKTAVCDI
PPRGLKMSATFIGNSTAIQELFKRISEQFTAMFRRKAFLHWYTGEGMDEM
EFTEAESNMNDLVSEYQQYQDA
Ligand information
Ligand ID84F
InChIInChI=1S/C20H23NO6/c1-11-18(12-6-7-15(24-2)14(22)8-12)21(20(11)23)13-9-16(25-3)19(27-5)17(10-13)26-4/h6-11,18,22H,1-5H3/t11-,18+/m0/s1
InChIKeyKLFAJLHIJQPMNJ-BBATYDOGSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6C[C@H]1[C@@H](N(C1=O)c2cc(c(c(c2)OC)OC)OC)c3ccc(c(c3)O)OC
CACTVS 3.385COc1ccc(cc1O)[CH]2[CH](C)C(=O)N2c3cc(OC)c(OC)c(OC)c3
CACTVS 3.385COc1ccc(cc1O)[C@H]2[C@H](C)C(=O)N2c3cc(OC)c(OC)c(OC)c3
OpenEye OEToolkits 2.0.6CC1C(N(C1=O)c2cc(c(c(c2)OC)OC)OC)c3ccc(c(c3)O)OC
FormulaC20 H23 N O6
Name(3S,4R)-4-(3-hydroxy-4-methoxyphenyl)-3-methyl-1-(3,4,5-trimethoxyphenyl)azetidin-2-one
ChEMBLCHEMBL4285846
DrugBank
ZINCZINC000066251500
PDB chain5xaf Chain B Residue 508 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5xaf Design, synthesis, biological evaluation and cocrystal structures with tubulin of chiral beta-lactam bridged combretastatin A-4 analogues as potent antitumor agents
Resolution2.551 Å
Binding residue
(original residue number in PDB)		V238 C241 L242 L248 A250 D251 L255 N258 A316 A317 I318 K352
Binding residue
(residue number reindexed from 1)		V236 C239 L240 L246 A248 D249 L253 N256 A308 A309 I310 K344
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.77,IC50=1.7uM
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:5xaf, PDBe:5xaf, PDBj:5xaf
PDBsum5xaf
PubMed29306206
UniProtQ6B856|TBB2B_BOVIN Tubulin beta-2B chain (Gene Name=TUBB2B)

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