Structure of PDB 6fjm Chain D Binding Site BS02

Receptor Information
>6fjm Chain D (length=425) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
REIVHIQAGQCGNQIGAKFWEVISDEHGIDPTGSYHGDSDLQLERINVYY
NEATGNKYVPRAILVDLEPGTMDSVRSGPFGQIFRPDNFVFGQSGAGNNW
AKGHYTEGAELVDSVLDVVRKESESCDCLQGFQLTHSLGGGTGSGMGTLL
ISKIREEYPDRIMNTFSVMPSPKVSDTVVEPYNATLSVHQLVENTDETYC
IDNEALYDICFRTLKLTTPTYGDLNHLVSATMSGVTTCLRFPGQLNADLR
KLAVNMVPFPRLHFFMPGFAPLTSRGSLTVPELTQQMFDSKNMMAACDPR
HGRYLTVAAIFRGRMSMKEVDEQMLNVQNKNSSYFVEWIPNNVKTAVCDI
PPRGLKMSATFIGNSTAIQELFKRISEQFTAMFRRKAFLHWYTGEGMDEM
EFTEAESNMNDLVSEYQQYQDATAD
Ligand information
Ligand IDDKN
InChIInChI=1S/C40H46N2O12/c1-7-19-29(43)39(3,37(47)49-5)31-21-15-11-9-13-17-24-34-42-28(26-52-34)36(46)54-32(40(4,38(48)50-6)30(44)20-8-2)22-16-12-10-14-18-23-33-41-27(25-51-33)35(45)53-31/h7-20,23-26,29-32,43-44H,21-22H2,1-6H3/b13-9+,14-10+,15-11-,16-12-,19-7+,20-8+,23-18+,24-17+/t29-,30-,31-,32-,39-,40-/m0/s1
InChIKeyJPGLRCPHPQBPKN-MEZWVJKXSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC=CC(C(C)(C1CC=CC=CC=Cc2nc(co2)C(=O)OC(CC=CC=CC=Cc3nc(co3)C(=O)O1)C(C)(C(C=CC)O)C(=O)OC)C(=O)OC)O
CACTVS 3.385COC(=O)[C@@](C)([C@@H](O)\C=C\C)[C@@H]1C/C=C\C=C\C=C\c2occ(n2)C(=O)O[C@@H](C/C=C\C=C\C=C\c3occ(n3)C(=O)O1)[C@](C)([C@@H](O)\C=C\C)C(=O)OC
OpenEye OEToolkits 2.0.6C/C=C/[C@H](O)[C@](C(=O)OC)([C@H]1OC(=O)c2nc(oc2)/C=C/C=C/C=C\C[C@H](OC(=O)c3nc(oc3)/C=C/C=C/C=C\C1)[C@@](C(=O)OC)([C@@H](O)/C=C/C)C)C
CACTVS 3.385COC(=O)[C](C)([CH](O)C=CC)[CH]1CC=CC=CC=Cc2occ(n2)C(=O)O[CH](CC=CC=CC=Cc3occ(n3)C(=O)O1)[C](C)([CH](O)C=CC)C(=O)OC
FormulaC40 H46 N2 O12
NameDisorazole Z
ChEMBL
DrugBank
ZINC
PDB chain6fjm 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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PDB6fjm A fluorescence anisotropy assay to discover and characterize ligands targeting the maytansine site of tubulin.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		G100 N102 T180 V181 V182 F404 W407 Y408
Binding residue
(residue number reindexed from 1)		G97 N99 T177 V178 V179 F388 W391 Y392
Annotation score1
Binding affinityMOAD: Kd=576nM
PDBbind-CN: -logKd/Ki=6.24,Kd=576nM
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:6fjm, PDBe:6fjm, PDBj:6fjm
PDBsum6fjm
PubMed29844393
UniProtQ6B856|TBB2B_BOVIN Tubulin beta-2B chain (Gene Name=TUBB2B)

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