Structure of PDB 7dbb Chain B Binding Site BS02

Receptor Information
>7dbb Chain B (length=425) Species: 9823 (Sus scrofa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MREIVHIQAGQCGNQIGAKFWEVISDEHGIDPTGSYHGDSDLQLERINVY
YNEATGNKYVPRAILVDLEPGTMDSVRSGPFGQIFRPDNFVFGQSGAGNN
WAKGHYTEGAELVDSVLDVVRKESESCDCLQGFQLTHSLGGGTGSGMGTL
LISKIREEYPDRIMNTFSVMPSPKVSDTVVEPYNATLSVHQLVENTDETY
CIDNEALYDICFRTLKLTTPTYGDLNHLVSATMSGVTTCLRFPGQLNADL
RKLAVNMVPFPRLHFFMPGFAPLTSRQYRALTVPELTQQMFDSKNMMAAC
DPRHGRYLTVAAIFRGRMSMKEVDEQMLNVQNKNSSYFVEWIPNNVKTAV
CDIPPRGLKMSATFIGNSTAIQELFKRISEQFTAMFRRKAFLHWYTGEGM
DEMEFTEAESNMNDLVSEYQQYQDA
Ligand information
Ligand IDH1F
InChIInChI=1S/C19H21N3O3S/c1-23-16-9-13(10-17(24-2)18(16)25-3)15-11-14(21-22(15)19(20)26)12-7-5-4-6-8-12/h4-10,15H,11H2,1-3H3,(H2,20,26)
InChIKeyGONIBFCARADPAC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7COc1cc(cc(c1OC)OC)C2CC(=NN2C(=S)N)c3ccccc3
CACTVS 3.385COc1cc(cc(OC)c1OC)[CH]2CC(=NN2C(N)=S)c3ccccc3
CACTVS 3.385COc1cc(cc(OC)c1OC)[C@@H]2CC(=NN2C(N)=S)c3ccccc3
FormulaC19 H21 N3 O3 S
Name5-phenyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazole-2-carbothioamide
ChEMBL
DrugBank
ZINC
PDB chain7dbb Chain B Residue 507 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7dbb SSE in complex with tubulin
Resolution2.805 Å
Binding residue
(original residue number in PDB)		C241 L248 A250 L255 N258 A316 N350 K352 A354
Binding residue
(residue number reindexed from 1)		C239 L246 A248 L253 N256 A311 N345 K347 A349
Annotation score1
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7dbb, PDBe:7dbb, PDBj:7dbb
PDBsum7dbb
PubMed
UniProtP02554|TBB_PIG Tubulin beta chain

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