Structure of PDB 6i2i Chain B Binding Site BS02

Receptor Information
>6i2i Chain B (length=426) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MREIVHIQAGQCGNQIGAKFWEVISDEHGIDPTGTYHGDSDLQLDRISVY
YNEATGGKYVPRAILVDLEPGTMDSVRSGPFGQIFRPDNFVFGQSGAGNN
WAKGHYTEGAELVDSVLDVVRKEAESCDCLQGFQLTHSLGGGTGSGMGTL
LISKIREEYPDRIMNTFSVVPSPKVSDTVVEPYNATLSVHQLVENTDETY
CIDNEALYDICFRTLKLTTPTYGDLNHLVSATMSGVTTCLRFPGQLNADL
RKLAVNMVPFPRLHFFMPGFAPLTSRGSQQYRALTVPELTQQVFDAKNMM
AACDPRHGRYLTVAAVFRGRMSMKEVDEQMLNVQNKNSSYFVEWIPNNVK
TAVCDIPPRGLKMAVTFIGNSTAIQELFKRISEQFTAMFRRKAFLHWYTG
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 chain6i2i Chain B 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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PDB6i2i Mitotic phosphorylation by NEK6 and NEK7 reduces the microtubule affinity of EML4 to promote chromosome congression.
Resolution3.6 Å
Binding residue
(original residue number in PDB)		V23 E27 H229 L230 A233 S236 F272 P274 T276 P360 R369 L371
Binding residue
(residue number reindexed from 1)		V23 E27 H227 L228 A231 S234 F270 P272 T274 P358 R359 L361
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003924 GTPase activity
GO:0005198 structural molecule activity
GO:0005200 structural constituent of cytoskeleton
GO:0005515 protein binding
GO:0005525 GTP binding
GO:0019904 protein domain specific binding
GO:0031625 ubiquitin protein ligase binding
GO:0032794 GTPase activating protein binding
GO:0042288 MHC class I protein binding
GO:0044877 protein-containing complex binding
GO:0046872 metal ion binding
Biological Process
GO:0000226 microtubule cytoskeleton organization
GO:0000278 mitotic cell cycle
GO:0007017 microtubule-based process
GO:0030705 cytoskeleton-dependent intracellular transport
GO:0042267 natural killer cell mediated cytotoxicity
GO:0050807 regulation of synapse organization
GO:0051225 spindle assembly
GO:0051301 cell division
GO:0071895 odontoblast differentiation
Cellular Component
GO:0005576 extracellular region
GO:0005634 nucleus
GO:0005641 nuclear envelope lumen
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0005856 cytoskeleton
GO:0005874 microtubule
GO:0015630 microtubule cytoskeleton
GO:0032991 protein-containing complex
GO:0035578 azurophil granule lumen
GO:0036464 cytoplasmic ribonucleoprotein granule
GO:0044297 cell body
GO:0045121 membrane raft
GO:0045171 intercellular bridge
GO:0070062 extracellular exosome
GO:0072686 mitotic spindle

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6i2i, PDBe:6i2i, PDBj:6i2i
PDBsum6i2i
PubMed31409757
UniProtP07437|TBB5_HUMAN Tubulin beta chain (Gene Name=TUBB)

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