Structure of PDB 6zpi Chain B Binding Site BS02

Receptor Information
>6zpi Chain B (length=426) Species: 9823 (Sus scrofa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MREIVHIQAGQCGNQIGAKFWEVISDEHGIDPTGSYHGDSDLQLERINVY
YNEAAGNKYVPRAILVDLEPGTMDSVRSGPFGQIFRPDNFVFGQSGAGNN
WAKGHYTEGAELVDSVLDVVRKESESCDCLQGFQLTHSLGGGTGSGMGTL
LISKIREEYPDRIMNTFSVVPSPKVSDTVVEPYNATLSVHQLVENTDETY
CIDNEALYDICFRTLKLTTPTYGDLNHLVSATMSGVTTCLRFPGQLNADL
RKLAVNMVPFPRLHFFMPGFAPLTSRGSQQYRALTVPELTQQMFDAKNMM
AACDPRHGRYLTVAAVFRGRMSMKEVDEQMLNVQNKNSSYFVEWIPNNVK
TAVCDIPPRGLKMSATFIGNSTAIQELFKRISEQFTAMFRRKAFLHWYTG
EGMDEMEFTEAESNMNDLVSEYQQYQ
Ligand information
Ligand IDTA1
InChIInChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32-,33+,35-,36+,37+,38-,40-,45+,46-,47+/m0/s1
InChIKeyRCINICONZNJXQF-MZXODVADSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(c5ccccc5)NC(=O)c6ccccc6)O)O)OC(=O)c7ccccc7)(CO4)OC(=O)C)O)C)OC(=O)C
CACTVS 3.341CC(=O)O[CH]1C(=O)[C]2(C)[CH](O)C[CH]3OC[C]3(OC(C)=O)[CH]2[CH](OC(=O)c4ccccc4)[C]5(O)C[CH](OC(=O)[CH](O)[CH](NC(=O)c6ccccc6)c7ccccc7)C(=C1C5(C)C)C
OpenEye OEToolkits 1.5.0CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](c5ccccc5)NC(=O)c6ccccc6)O)O)OC(=O)c7ccccc7)(CO4)OC(=O)C)O)C)OC(=O)C
CACTVS 3.341CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7)C(=C1C5(C)C)C
ACDLabs 10.04O=C(c1ccccc1)NC(c2ccccc2)C(O)C(=O)OC5C(=C4C(OC(=O)C)C(=O)C7(C(C(OC(=O)c3ccccc3)C(O)(C4(C)C)C5)C6(OC(=O)C)C(OC6)CC7O)C)C
FormulaC47 H51 N O14
NameTAXOL
ChEMBLCHEMBL428647
DrugBankDB01229
ZINCZINC000096006020
PDB chain6zpi Chain B Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6zpi The mechanism of kinesin inhibition by kinesin-binding protein.
Resolution4.5 Å
Binding residue
(original residue number in PDB)		D26 D226 H229 A233 S236 P274 T276 R369
Binding residue
(residue number reindexed from 1)		D26 D224 H227 A231 S234 P272 T274 R359
Annotation score1
Binding affinityBindingDB: EC50=520nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003924 GTPase activity
GO:0005200 structural constituent of cytoskeleton
GO:0005515 protein binding
GO:0005525 GTP binding
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

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Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:6zpi, PDBe:6zpi, PDBj:6zpi
PDBsum6zpi
PubMed33252036
UniProtP02554|TBB_PIG Tubulin beta chain

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