Structure of PDB 3e22 Chain C Binding Site BS01

Receptor Information
>3e22 Chain C (length=421) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RECISIHVGQAGVQIGNACWELYCLEHGIQPDGQMPDSFNTFFSETGAGK
HVPRAVFVDLEPTVIDEVRTGTYRQLFHPEQLISGKEDAANNYARGHYTI
GKEIIDLVLDRVRKLADQCTGLQGFLVFHSFGGGTGSGFTSLLMERLSVD
YGKKSKLEFSIYPAPQVSTAVVEPYNSILTTHTTLEHSDCAFMVDNEAIY
DICRRNLDIERPTYTNLNRLMSQIVSSITASLRFDGALNVDLTEFQTNLV
PYPRIHFPLATYAPVISAELSVAEITNACFEPANQMVKCDPRHGKYMACC
LLYRGDVVPKDVNAAIATIKTKRTIQFVDWCPTGFKVGINYQPPTVVPGG
DLAKVQRAVCMLSNTTAVAEAWARLDHKFDLMYAKRAFVHWYVGEGMEEG
EFSEAREDMAALEKDYEEVGA
Ligand information
Ligand IDTZT
InChIInChI=1S/C39H67N5O6/c1-13-27(6)35(43(10)39(48)33(25(2)3)41-38(47)34(26(4)5)42(8)9)31(49-11)24-32(45)44-23-17-20-30(44)36(50-12)28(7)37(46)40-22-21-29-18-15-14-16-19-29/h14-16,18-19,25-28,30-31,33-36H,13,17,20-24H2,1-12H3,(H,40,46)(H,41,47)/t27-,28+,30+,31+,33+,34+,35+,36-/m1/s1
InChIKeyDZMVCVHATYROOS-NRDHIEEJSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCC(C)C(C(CC(=O)N1CCCC1C(C(C)C(=O)NCCc2ccccc2)OC)OC)N(C)C(=O)C(C(C)C)NC(=O)C(C(C)C)N(C)C
CACTVS 3.341CC[C@@H](C)[C@@H]([C@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@H](C)C(=O)NCCc2ccccc2)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C
ACDLabs 10.04O=C(N2C(C(OC)C(C(=O)NCCc1ccccc1)C)CCC2)CC(OC)C(N(C(=O)C(NC(=O)C(N(C)C)C(C)C)C(C)C)C)C(C)CC
CACTVS 3.341CC[CH](C)[CH]([CH](CC(=O)N1CCC[CH]1[CH](OC)[CH](C)C(=O)NCCc2ccccc2)OC)N(C)C(=O)[CH](NC(=O)[CH](C(C)C)N(C)C)C(C)C
OpenEye OEToolkits 1.5.0CC[C@@H](C)[C@@H]([C@H](CC(=O)N1CCC[C@H]1[C@@H]([C@H](C)C(=O)NCCc2ccccc2)OC)OC)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)N(C)C
FormulaC39 H67 N5 O6
NameSOBLIDOTIN;
TZT-1027
ChEMBL
DrugBank
ZINCZINC000058638831
PDB chain3e22 Chain B Residue 800 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB3e22 Structural insight into the inhibition of tubulin by vinca domain peptide ligands
Resolution3.8 Å
Binding residue
(original residue number in PDB)		P325 N329
Binding residue
(residue number reindexed from 1)		P309 N313
Annotation score1
Enzymatic activity
Enzyme Commision number 3.6.5.-
Gene Ontology
Molecular Function
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:0005856 cytoskeleton
GO:0005874 microtubule

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:3e22, PDBe:3e22, PDBj:3e22
PDBsum3e22
PubMed18787557
UniProtQ3ZCJ7|TBA1C_BOVIN Tubulin alpha-1C chain (Gene Name=TUBA1C)

[Back to BioLiP]