Structure of PDB 4tuy Chain D Binding Site BS02

Receptor Information
>4tuy Chain D (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
RKLAVNMVPFPRLHFFMPGFAPLTLTVPELTQQMFDSKNMMAACDPRHGR
YLTVAAIFRGRMSMKEVDEQMLNVQNKNSSYFVEWIPNNVKTAVCDIPPR
GLKMSATFIGNSTAIQELFKRISEQFTAMFRRKAFLHWYTGEGMDEMEFT
EAESNMNDLVSEYQQYQDATAD
Ligand information
Ligand ID36L
InChIInChI=1S/C35H47NO8/c1-21(16-27-20-41-25(5)36-27)10-8-11-23(3)34(40-7)24(4)29-19-30(37)35(6)31(44-35)15-14-22(2)28-17-26(18-33(39)42-28)12-9-13-32(38)43-29/h8-11,13-16,20,22,24,26,28-31,34,37H,12,17-19H2,1-7H3/b10-8+,13-9+,15-14+,21-16+,23-11+/t22-,24+,26-,28-,29+,30+,31-,34+,35-/m1/s1
InChIKeyHZCHLCHTTHJHIL-OAMJKPACSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CO[C@H]([C@@H](C)[C@@H]1C[C@H](O)[C@@]2(C)O[C@@H]2\C=C\[C@@H](C)[C@H]3C[C@@H](C\C=C\C(=O)O1)CC(=O)O3)\C(C)=C\C=C\C(C)=C\c4coc(C)n4
OpenEye OEToolkits 1.9.2Cc1nc(co1)C=C(C)C=CC=C(C)C(C(C)C2CC(C3(C(O3)C=CC(C4CC(CC=CC(=O)O2)CC(=O)O4)C)C)O)OC
OpenEye OEToolkits 1.9.2Cc1nc(co1)/C=C(\C)/C=C/C=C(\C)/[C@@H]([C@@H](C)[C@@H]2C[C@@H]([C@@]3([C@H](O3)/C=C/[C@H]([C@H]4C[C@@H](C/C=C/C(=O)O2)CC(=O)O4)C)C)O)OC
CACTVS 3.385CO[CH]([CH](C)[CH]1C[CH](O)[C]2(C)O[CH]2C=C[CH](C)[CH]3C[CH](CC=CC(=O)O1)CC(=O)O3)C(C)=CC=CC(C)=Cc4coc(C)n4
ACDLabs 12.01O=C1OC2C(C=CC4OC4(C(O)CC(OC(=O)C=CCC(C1)C2)C(C)C(OC)C(=C\C=C\C(=C\c3nc(oc3)C)C)\C)C)C
FormulaC35 H47 N O8
Name(1R,2R,3E,5R,7R,8S,10S,13E,16R)-8-hydroxy-10-[(2S,3R,4E,6E,8E)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-2,7-dimethyl-6,11,19-trioxatricyclo[14.3.1.0~5,7~]icosa-3,13-diene-12,18-dione;
Rhizoxin
ChEMBL
DrugBank
ZINCZINC000098208396
PDB chain4tuy Chain D Residue 503 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4tuy A new tubulin-binding site and pharmacophore for microtubule-destabilizing anticancer drugs.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		G100 K105 T180 V181 V182 R401 F404 W407
Binding residue
(residue number reindexed from 1)		G98 K103 T178 V179 V180 R382 F385 W388
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4tuy, PDBe:4tuy, PDBj:4tuy
PDBsum4tuy
PubMed25114240
UniProtQ6B856|TBB2B_BOVIN Tubulin beta-2B chain (Gene Name=TUBB2B)

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