Structure of PDB 3du7 Chain B Binding Site BS02

Receptor Information
>3du7 Chain B (length=426) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
REIVHIQAGQCGNQIGAKFWEVISDEHGIDPTGSYHGDSDLQLERINVYY
NEATGNKYVPRAILVDLEPGTMDSVRSGPFGQIFRPDNFVFGQSGAGNNW
AKGHYTEGAELVDSVLDVVRKESESCDCLQGFQLTHSLGGGTGSGMGTLL
ISKIREEYPDRIMNTFSVMPSPKVSDTVVEPYNATLSVHQLVENTDETYS
IDNEALYDICFRTLKLTTPTYGDLNHLVSATMSGVTTCLRFPGQLNADLR
KLAVNMVPFPRLHFFMPGFAPLTSRGSQQYRALTVPELTQQMFDSKNMMA
ACDPRHGRYLTVAAVFRGRMSMKEVDEQMLNVQNKNSSYFVEWIPNNVKT
AVCDIPPRGLKMSATFIGNSTAIQELFKRISEQFTAMFRRKAFLHWYTGE
GMDEMEFTEAESNMNDLVSEYQQYQD
Ligand information
Ligand IDHOS
InChIInChI=1S/C36H45ClN6O12/c1-8-17(5)25(32(50)39-20(35(53)54)15-23(44)45)41-30(48)21-11-10-12-43(21)34(52)29-36(6,9-2)55-22-14-18(13-19(37)28(22)47)27(46)26(38-7)33(51)40-24(16(3)4)31(49)42-29/h10-11,13-15,21,24,26-27,29,38,46-47H,3,8-9,12H2,1-2,4-7H3,(H,39,50)(H,40,51)(H,41,48)(H,42,49)(H,44,45)(H,53,54)/b20-15+,25-17+/t21-,24-,26-,27-,29+,36+/m0/s1
InChIKeyFAFRRYBYQKPKSY-AJSRVUJESA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(O)\C=C(/C(=O)O)NC(=O)/C(=C(/C)CC)NC(=O)C3C=CCN3C(=O)C1NC(=O)C(NC(=O)C(NC)C(O)c2cc(OC1(C)CC)c(O)c(Cl)c2)\C(=C)C
OpenEye OEToolkits 1.5.0CCC(=C(C(=O)NC(=CC(=O)O)C(=O)O)NC(=O)C1C=CCN1C(=O)C2C(Oc3cc(cc(c3O)Cl)C(C(C(=O)NC(C(=O)N2)C(=C)C)NC)O)(C)CC)C
CACTVS 3.341CCC(C)=C(NC(=O)[CH]1C=CCN1C(=O)[CH]2NC(=O)[CH](NC(=O)[CH](NC)[CH](O)c3cc(Cl)c(O)c(O[C]2(C)CC)c3)C(C)=C)C(=O)NC(=CC(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0CC/C(=C(\C(=O)N/C(=C/C(=O)O)/C(=O)O)/NC(=O)[C@@H]1C=CCN1C(=O)[C@@H]2[C@@](Oc3cc(cc(c3O)Cl)[C@@H]([C@@H](C(=O)N[C@H](C(=O)N2)C(=C)C)NC)O)(C)CC)/C
CACTVS 3.341CCC(/C)=C(/NC(=O)[C@@H]1C=CCN1C(=O)[C@H]2NC(=O)[C@@H](NC(=O)[C@@H](NC)[C@@H](O)c3cc(Cl)c(O)c(O[C@]2(C)CC)c3)C(C)=C)C(=O)N\C(=C\C(O)=O)C(O)=O
FormulaC36 H45 Cl N6 O12
NamePhomopsin A
ChEMBLCHEMBL446991
DrugBank
ZINC
PDB chain3du7 Chain B Residue 800 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3du7 Structural insight into the inhibition of tubulin by vinca domain peptide ligands
Resolution4.1 Å
Binding residue
(original residue number in PDB)		V177 S178 P222 T223 Y224
Binding residue
(residue number reindexed from 1)		V174 S175 P219 T220 Y221
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
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:3du7, PDBe:3du7, PDBj:3du7
PDBsum3du7
PubMed18787557
UniProtQ6B856|TBB2B_BOVIN Tubulin beta-2B chain (Gene Name=TUBB2B)

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