Structure of PDB 4i50 Chain D Binding Site BS02
Receptor Information
>4i50 Chain D (length=430) Species:
9913
(Bos taurus) [
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REIVHIQAGQCGNQIGAKFWEVISDEHGIDPTGSYHGDSDLQLERINVYY
NEATGNKYVPRAILVDLEPGTMDSVRSGPFGQIFRPDNFVFGQSGAGNNW
AKGHYTEGAELVDSVLDVVRKESESCDCLQGFQLTHSLGGGTGSGMGTLL
ISKIREEYPDRIMNTFSVMPSPKVSDTVVEPYNATLSVHQLVENTDETYC
IDNEALYDICFRTLKLTTPTYGDLNHLVSATMSGVTTCLRFPGQLNADLR
KLAVNMVPFPRLHFFMPGFAPLTSRGSQQYRALTVPELTQQMFDSKNMMA
ACDPRHGRYLTVAAIFRGRMSMKEVDEQMLNVQNKNSSYFVEWIPNNVKT
AVCDIPPRGLKMSATFIGNSTAIQELFKRISEQFTAMFRRKAFLHWYTGE
GMDEMEFTEAESNMNDLVSEYQQYQDATAD
Ligand information
Ligand ID
EP
InChI
InChI=1S/C26H39NO6S/c1-14-8-7-9-19-21(32-19)11-20(15(2)10-18-13-34-17(4)27-18)33-23(29)12-22(28)26(5,6)25(31)16(3)24(14)30/h10,13-14,16,19-22,24,28,30H,7-9,11-12H2,1-6H3/b15-10+/t14-,16+,19+,20-,21-,22-,24-/m0/s1
InChIKey
HESCAJZNRMSMJG-KKQRBIROSA-N
SMILES
Software
SMILES
ACDLabs 10.04
O=C1C(C)C(O)C(C)CCCC3OC3CC(OC(=O)CC(O)C1(C)C)/C(=C/c2nc(sc2)C)C
OpenEye OEToolkits 1.7.5
Cc1nc(cs1)C=C(C)C2CC3C(O3)CCCC(C(C(C(=O)C(C(CC(=O)O2)O)(C)C)C)O)C
CACTVS 3.385
C[CH]1CCC[CH]2O[CH]2C[CH](OC(=O)C[CH](O)C(C)(C)C(=O)[CH](C)[CH]1O)C(C)=Cc3csc(C)n3
OpenEye OEToolkits 1.7.5
Cc1nc(cs1)/C=C(\C)/[C@@H]2C[C@H]3[C@H](O3)CCC[C@@H]([C@@H]([C@H](C(=O)C([C@H](CC(=O)O2)O)(C)C)C)O)C
CACTVS 3.385
C[C@H]1CCC[C@H]2O[C@H]2C[C@H](OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@H]1O)C(/C)=C/c3csc(C)n3
Formula
C26 H39 N O6 S
Name
EPOTHILONE A
ChEMBL
CHEMBL329993
DrugBank
ZINC
ZINC000003951738
PDB chain
4i50 Chain D Residue 504 [
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Receptor-Ligand Complex Structure
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PDB
4i50
Molecular Mechanism of Action of Microtubule-Stabilizing Anticancer Agents.
Resolution
2.3 Å
Binding residue
(original residue number in PDB)
L217 D226 H229 L230 P274 L275 T276 R278 Q281
Binding residue
(residue number reindexed from 1)
L214 D223 H226 L227 P271 L272 T273 R275 Q278
Annotation score
1
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
View graph for
Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB
RCSB:4i50
,
PDBe:4i50
,
PDBj:4i50
PDBsum
4i50
PubMed
23287720
UniProt
Q6B856
|TBB2B_BOVIN Tubulin beta-2B chain (Gene Name=TUBB2B)
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