Structure of PDB 5xi7 Chain D Binding Site BS02

Receptor Information
>5xi7 Chain D (length=421) Species: 41807 (Sus barbatus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MREIVHIQAGQCGNQIGAKFWEVISDEHGIDPTGSYHGDSDLQLERINVY
YNEATGNKYVPRAILVDLEPGTMDSVRSGPFGQIFRPDNFVFGQSGAGNN
WAKGHYTEGAELVDSVLDVVRKESESCDCLQGFQLTHSLGGGTGSGMGTL
LISKIREEYPDRIMNTFSVMPSPKVSDTVVEPYNATLSVHQLVENTDETY
CIDNEALYDICFRTLKLTTPTYGDLNHLVSATMSGVTTCLRFPGQLNADL
RKLAVNMVPFPRLHFFMPGFAPLLTVPELTQQMFDSKNMMAACDPRHGRY
LTVAAIFRGRMSMKEVDEQMLNVQNKNSSYFVEWIPNNVKTAVCDIPPRG
LKMSATFIGNSTAIQELFKRISEQFTAMFRRKAFLHWYTGEGMDEMEFTE
AESNMNDLVSEYQQYQDATAD
Ligand information
Ligand IDPO7
InChIInChI=1S/C19H18F2N4O2/c1-19(2,3)16-13(22-9-23-16)8-15-18(27)24-14(17(26)25-15)7-10-6-11(20)4-5-12(10)21/h4-9H,1-3H3,(H,22,23)(H,24,27)(H,25,26)/b14-7?,15-8-
InChIKeyYRMXYQDFDXFFPU-QEJIEUBGSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C)(C)c1c([nH]cn1)/C=C\2/C(=O)NC(=Cc3cc(ccc3F)F)C(=O)N2
OpenEye OEToolkits 2.0.6CC(C)(C)c1c([nH]cn1)C=C2C(=O)NC(=Cc3cc(ccc3F)F)C(=O)N2
CACTVS 3.385CC(C)(C)c1nc[nH]c1C=C2NC(=O)C(NC2=O)=Cc3cc(F)ccc3F
CACTVS 3.385CC(C)(C)c1nc[nH]c1\C=C2/NC(=O)\C(NC2=O)=C\c3cc(F)ccc3F
FormulaC19 H18 F2 N4 O2
Name(6Z)-3-[[2,5-bis(fluoranyl)phenyl]methylidene]-6-[(4-tert-butyl-1H-imidazol-5-yl)methylidene]piperazine-2,5-dione
ChEMBL
DrugBank
ZINC
PDB chain5xi7 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

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB5xi7 Synthesis, biological evaluation and X-ray structure of anti-microtubule agents
Resolution2.99 Å
Binding residue
(original residue number in PDB)		Q134 N165 E198 Y200 V236 T237 C239 L240 L250 L253 M257 A314 I368
Binding residue
(residue number reindexed from 1)		Q134 N165 E198 Y200 V236 T237 C239 L240 L250 L253 M257 A304 I358
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
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:5xi7, PDBe:5xi7, PDBj:5xi7
PDBsum5xi7
PubMed
UniProtA0A0R4I995

[Back to BioLiP]