Structure of PDB 6fkj Chain B Binding Site BS01

Receptor Information
>6fkj Chain B (length=424) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MREIVHIQAGQCGNQIGAKFWEVISDEHGIDPTGSYHGDSDLQLERINVY
YNEATGNKYVPRAILVDLEPGTMDSVRSGPFGQIFRPDNFVFGQSGAGNN
WAKGHYTEGAELVDSVLDVVRKESESCDCLQGFQLTHSLGGGTGSGMGTL
LISKIREEYPDRIMNTFSVMPSPKVSDTVVEPYNATLSVHQLVENTDETY
CIDNEALYDICFRTLKLTTPTYGDLNHLVSATMSGVTTCLRFPGQLNADL
RKLAVNMVPFPRLHFFMPGFAPLTSQYRALTVPELTQQMFDSKNMMAACD
PRHGRYLTVAAIFRGRMSMKEVDEQMLNVQNKNSSYFVEWIPNNVKTAVC
DIPPRGLKMSATFIGNSTAIQELFKRISEQFTAMFRRKAFLHWYTGEGMD
EMEFTEAESNMNDLVSEYQQYQDA
Ligand information
Ligand IDDLW
InChIInChI=1S/C22H23NO3/c1-3-26-21-12-8-7-11-18(21)23-15(2)22-19(24)13-17(14-20(22)25)16-9-5-4-6-10-16/h4-12,17,24H,3,13-14H2,1-2H3/b23-15+/t17-/m0/s1
InChIKeySXTKBCIYVZKDSS-BDFKGGEMSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCOc1ccccc1N=C(C)C2=C(O)C[CH](CC2=O)c3ccccc3
OpenEye OEToolkits 2.0.6CCOc1ccccc1N=C(C)C2=C(CC(CC2=O)c3ccccc3)O
CACTVS 3.385CCOc1ccccc1N=C(C)C2=C(O)C[C@@H](CC2=O)c3ccccc3
OpenEye OEToolkits 2.0.6CCOc1ccccc1/N=C(\C)/C2=C(C[C@@H](CC2=O)c3ccccc3)O
FormulaC22 H23 N O3
Name(5~{S})-2-[(~{E})-~{N}-(2-ethoxyphenyl)-~{C}-methyl-carbonimidoyl]-3-oxidanyl-5-phenyl-cyclohex-2-en-1-one;
KNI-10075
ChEMBL
DrugBank
ZINC
PDB chain6fkj Chain B Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6fkj High-affinity ligands of the colchicine domain in tubulin based on a structure-guided design.
Resolution2.148 Å
Binding residue
(original residue number in PDB)		N167 F169 E200 Y202 V238 L242 L248 L252 L255 M259 A316 I318 K352 A354
Binding residue
(residue number reindexed from 1)		N165 F167 E198 Y200 V236 L240 L246 L250 L253 M257 A310 I312 K346 A348
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:6fkj, PDBe:6fkj, PDBj:6fkj
PDBsum6fkj
PubMed29523799
UniProtQ6B856|TBB2B_BOVIN Tubulin beta-2B chain (Gene Name=TUBB2B)

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