Structure of PDB 5ca0 Chain B Binding Site BS02

Receptor Information
>5ca0 Chain B (length=426) Species: 9823 (Sus scrofa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EIVHIQAGQCGNQIGAKFWEVISDEHGIDPTGSYHGDSDLQLERINVYYN
EATGNKYVPRAILVDLEPGTMDSVRSGPFGQIFRPDNFVFGQSGAGNNWA
KGHYTEGAELVDSVLDVVRKESESCDCLQGFQLTHSLGGGTGSGMGTLLI
SKIREEYPDRIMNTFSVMPSPKVSDTVVEPYNATLSVHQLVENTDETYCI
DNEALYDICFRTLKLTTPTYGDLNHLVSATMSGVTTCLRFPGQLNADLRK
LAVNMVPFPRLHFFMPGFAPLTSRGSQQYRALTVPELTQQMFDSKNMMAA
CDPRHGRYLTVAAIFRGRMSMKEVDEQMLNVQNKNSSYFVEWIPNNVKTA
VCDIPPRGLKMSATFIGNSTAIQELFKRISEQFTAMFRRKAFLHWYTGEG
MDEMEFTEAESNMNDLVSEYQQYQDA
Ligand information
Ligand IDLXL
InChIInChI=1S/C24H30N6O2/c1-5-8-19(18-9-7-12-25-15-18)28-22-16(3)14-27-23(30-22)17-10-11-20(21(13-17)32-4)29-24(31)26-6-2/h7,9-15,19H,5-6,8H2,1-4H3,(H2,26,29,31)(H,27,28,30)/t19-/m0/s1
InChIKeyMTJHLONVHHPNSI-IBGZPJMESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CCC[C@@H](c1cccnc1)Nc2c(cnc(n2)c3ccc(c(c3)OC)NC(=O)NCC)C
CACTVS 3.385CCC[CH](Nc1nc(ncc1C)c2ccc(NC(=O)NCC)c(OC)c2)c3cccnc3
OpenEye OEToolkits 1.9.2CCCC(c1cccnc1)Nc2c(cnc(n2)c3ccc(c(c3)OC)NC(=O)NCC)C
CACTVS 3.385CCC[C@H](Nc1nc(ncc1C)c2ccc(NC(=O)NCC)c(OC)c2)c3cccnc3
ACDLabs 12.01CCNC(=O)Nc1ccc(cc1OC)c2ncc(C)c(n2)NC(CCC)c3cnccc3
FormulaC24 H30 N6 O2
Name1-ethyl-3-[2-methoxy-4-(5-methyl-4-{[(1S)-1-(pyridin-3-yl)butyl]amino}pyrimidin-2-yl)phenyl]urea;
Lexibulin
ChEMBLCHEMBL552212
DrugBank
ZINCZINC000043024000
PDB chain5ca0 Chain B Residue 504 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5ca0 Structures of a diverse set of colchicine binding site inhibitors in complex with tubulin provide a rationale for drug discovery.
Resolution2.501 Å
Binding residue
(original residue number in PDB)		N165 V236 L240 L246 A248 D249 L250 K252 L253 M257 A314 I316 K350 T351 A352
Binding residue
(residue number reindexed from 1)		N163 V234 L238 L244 A246 D247 L248 K250 L251 M255 A312 I314 K348 T349 A350
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
Biological Process
GO:0007010 cytoskeleton organization
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:5ca0, PDBe:5ca0, PDBj:5ca0
PDBsum5ca0
PubMed26462166
UniProtF2Z5B2

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