Structure of PDB 5xaf Chain A Binding Site BS03

Receptor Information
>5xaf Chain A (length=438) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MRECISIHVGQAGVQIGNACWELYCLEHGIQPDGQMPSDKTIGGGDDSFN
TFFSETGAGKHVPRAVFVDLEPTVIDEVRTGTYRQLFHPEQLITGKEDAA
NNYARGHYTIGKEIIDLVLDRIRKLADQCTGLQGFLVFHSFGGGTGSGFT
SLLMERLSVDYGKKSKLEFSIYPAPQVSTAVVEPYNSILTTHTTLEHSDC
AFMVDNEAIYDICRRNLDIERPTYTNLNRLISQIVSSITASLRFDGALNV
DLTEFQTNLVPYPRIHFPLATYAPVISAEKAYHEQLSVAEITNACFEPAN
QMVKCDPRHGKYMACCLLYRGDVVPKDVNAAIATIKTKRSIQFVDWCPTG
FKVGINYQPPTVVPGGDLAKVQRAVCMLSNTTAIAEAWARLDHKFDLMYA
KRAFVHWYVGEGMEEGEFSEAREDMAALEKDYEEVGVD
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)		T179 A180 V181
Binding residue
(residue number reindexed from 1)		T179 A180 V181
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.77,IC50=1.7uM
Enzymatic activity
Enzyme Commision number 3.6.5.-
Gene Ontology
Molecular Function
GO:0003924 GTPase activity
GO:0005200 structural constituent of cytoskeleton
GO:0005525 GTP binding
GO:0016787 hydrolase activity
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:0005829 cytosol
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
UniProtP81947|TBA1B_BOVIN Tubulin alpha-1B chain

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