Structure of PDB 5xag Chain C Binding Site BS02

Receptor Information
>5xag Chain C (length=440) 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
KRAFVHWYVGEGMEEGEFSEAREDMAALEKDYEEVGVDSV
Ligand information
Ligand ID93X
InChIInChI=1S/C20H23NO7/c1-25-15-6-5-11(7-14(15)23)18-13(10-22)20(24)21(18)12-8-16(26-2)19(28-4)17(9-12)27-3/h5-9,13,18,22-23H,10H2,1-4H3/t13-,18-/m0/s1
InChIKeyJJGIUCCUMYQUIO-UGSOOPFHSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1ccc(cc1O)[CH]2[CH](CO)C(=O)N2c3cc(OC)c(OC)c(OC)c3
OpenEye OEToolkits 2.0.6COc1ccc(cc1O)C2C(C(=O)N2c3cc(c(c(c3)OC)OC)OC)CO
CACTVS 3.385COc1ccc(cc1O)[C@H]2[C@H](CO)C(=O)N2c3cc(OC)c(OC)c(OC)c3
OpenEye OEToolkits 2.0.6COc1ccc(cc1O)[C@H]2[C@@H](C(=O)N2c3cc(c(c(c3)OC)OC)OC)CO
FormulaC20 H23 N O7
Name(3~{R},4~{R})-3-(hydroxymethyl)-4-(4-methoxy-3-oxidanyl-phenyl)-1-(3,4,5-trimethoxyphenyl)azetidin-2-one
ChEMBLCHEMBL4293724
DrugBank
ZINC
PDB chain5xag Chain D Residue 505 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5xag Design, synthesis, biological evaluation and cocrystal structures with tubulin of chiral beta-lactam bridged combretastatin A-4 analogues as potent antitumor agents
Resolution2.56 Å
Binding residue
(original residue number in PDB)		T179 A180 V181
Binding residue
(residue number reindexed from 1)		T179 A180 V181
Annotation score1
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:5xag, PDBe:5xag, PDBj:5xag
PDBsum5xag
PubMed29306206
UniProtP81947|TBA1B_BOVIN Tubulin alpha-1B chain

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