Structure of PDB 5xag Chain D Binding Site BS03

Receptor Information
>5xag Chain D (length=421) 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
RKLAVNMVPFPRLHFFMPGFAPLLTVPELTQQMFDSKNMMAACDPRHGRY
LTVAAIFRGRMSMKEVDEQMLNVQNKNSSYFVEWIPNNVKTAVCDIPPRG
LKMSATFIGNSTAIQELFKRISEQFTAMFRRKAFLHWYTGEGMDEMEFTE
AESNMNDLVSEYQQYQDATAD
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)		C241 L248 A250 D251 K254 L255 N258 M259 A316 A317 I318 K352
Binding residue
(residue number reindexed from 1)		C239 L246 A248 D249 K252 L253 N256 M257 A304 A305 I306 K340
Annotation score1
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:5xag, PDBe:5xag, PDBj:5xag
PDBsum5xag
PubMed29306206
UniProtQ6B856|TBB2B_BOVIN Tubulin beta-2B chain (Gene Name=TUBB2B)

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