Structure of PDB 5xi5 Chain B Binding Site BS02

Receptor Information
>5xi5 Chain B (length=424) 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
RKLAVNMVPFPRLHFFMPGFAPLTSQYRALTVPELTQQMFDSKNMMAACD
PRHGRYLTVAAIFRGRMSMKEVDEQMLNVQNKNSSYFVEWIPNNVKTAVC
DIPPRGLKMSATFIGNSTAIQELFKRISEQFTAMFRRKAFLHWYTGEGMD
EMEFTEAESNMNDLVSEYQQYQDA
Ligand information
Ligand IDPN6
InChIInChI=1S/C19H20N4O2/c1-19(2,3)16-13(20-11-21-16)10-15-18(25)22-14(17(24)23-15)9-12-7-5-4-6-8-12/h4-11H,1-3H3,(H,20,21)(H,22,25)(H,23,24)/b14-9-,15-10-
InChIKeyUNRCMCRRFYFGFX-TYPNBTCFSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)(C)c1[nH]cnc1C=C2NC(=O)C(NC2=O)=Cc3ccccc3
ACDLabs 12.01[C@H](c1ncnc1C(C)(C)C)=C2NC(=O)C(NC2=O)=[C@H]c3ccccc3
OpenEye OEToolkits 1.9.2CC(C)(C)c1c(nc[nH]1)/C=C\2/C(=O)N/C(=C\c3ccccc3)/C(=O)N2
OpenEye OEToolkits 1.9.2CC(C)(C)c1c(nc[nH]1)C=C2C(=O)NC(=Cc3ccccc3)C(=O)N2
CACTVS 3.385CC(C)(C)c1[nH]cnc1/C=C/2NC(=O)C(/NC/2=O)=C/c3ccccc3
FormulaC19 H20 N4 O2
Name(3Z,6Z)-3-benzylidene-6-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione;
Plinabulin
ChEMBLCHEMBL1096380
DrugBankDB05992
ZINCZINC000003819466
PDB chain5xi5 Chain B Residue 506 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5xi5 Synthesis, biological evaluation and X-ray structure of anti-microtubule agents
Resolution2.81 Å
Binding residue
(original residue number in PDB)		N165 E198 Y200 V236 T237 C239 L240 L250 L253 M257 A314 A352 I368
Binding residue
(residue number reindexed from 1)		N165 E198 Y200 V236 T237 C239 L240 L250 L253 M257 A310 A348 I364
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5xi5, PDBe:5xi5, PDBj:5xi5
PDBsum5xi5
PubMed
UniProtA0A0R4I995

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