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Structure of PDB 3n2k Chain B Binding Site BS02

Receptor Information
>3n2k Chain B (length=420) Species: 9940 (Ovis aries) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
REIVHIQAGQCGNQIGAKFWEVISDEHGIDPTGSYHGDSDLQLERINVYY
NEATGNKYVPRAILVDLEPGTMDSVRSGPFGQIFRPDNFVFGQSGAGNNW
AKGHYTEGAELVDSVLDVVRKESESCDCLQGFQLTHSLGGGTGSGMGTLL
ISKIREEYPDRIMNTFSVMPSPKVSDTVVEPYNATLSVHQLVENTDETYS
IDNEALYDICFRTLKLTTPTYGDLNHLVSATMSGVTTCLRFPGQLNADLR
KLAVNMVPFPRLHFFMPGFAPLTSLTVPELTQQMFDSKNMMAACDPRHGR
YLTVAAVFRGRMSMKEVDEQMLNVQNKNSSYFVEWIPNNVKTAVCDIPPR
GLKMSATFIGNSTAIQELFKRISEQFTAMFRRKAFLHWYTGEGMDEMEFT
EAESNMNDLVSEYQQYQDAT
Ligand information
Ligand IDK2N
InChIInChI=1S/C17H19N5O2/c1-3-24-17(23)21-13-9-12-15(16(18)20-13)22-14(10(2)19-12)11-7-5-4-6-8-11/h4-10,19H,3H2,1-2H3,(H3,18,20,21,23)/t10-/m0/s1
InChIKeyXXBDOTXPQDVHIP-JTQLQIEISA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0CCOC(=O)Nc1cc2c(c(n1)N)N=C(C(N2)C)c3ccccc3
CACTVS 3.370CCOC(=O)Nc1cc2N[CH](C)C(=Nc2c(N)n1)c3ccccc3
CACTVS 3.370CCOC(=O)Nc1cc2N[C@@H](C)C(=Nc2c(N)n1)c3ccccc3
ACDLabs 12.01O=C(OCC)Nc2nc(c3N=C(c1ccccc1)C(Nc3c2)C)N
OpenEye OEToolkits 1.7.0CCOC(=O)Nc1cc2c(c(n1)N)N=C([C@@H](N2)C)c3ccccc3
FormulaC17 H19 N5 O2
Nameethyl [(2S)-5-amino-2-methyl-3-phenyl-1,2-dihydropyrido[3,4-b]pyrazin-7-yl]carbamate
ChEMBLCHEMBL1233800
DrugBank
ZINCZINC000000004088
PDB chain3n2k Chain B Residue 700 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB3n2k Stathmin and interfacial microtubule inhibitors recognize a naturally curved conformation of tubulin dimers.
Resolution4.0 Å
Binding residue
(original residue number in PDB)		E200 Y202 V238 C241 L242 L252 L255 A316 I378
Binding residue
(residue number reindexed from 1)		E197 Y199 V235 C238 L239 L249 L252 A305 I359
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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Cellular Component
External links

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