Structure of PDB 5os4 Chain A Binding Site BS03

Receptor Information

>5os4 Chain A (length=265) Species: 9606 (Homo sapiens)

QWALEDFEIGRPLGKGKFGNVYLAREKQSKFILALKVLFKAQLEKAGVEH
QLRREVEIQSHLRHPNILRLYGYFHDATRVYLILEYAPLGTVYRELQKLS
KFDEQRTATYITELANALSYCHSKRVIHRDIKPENLLLGSAGELKIADFG
WSVHAPSSRRTTLAGTLDYLPPEMIEGRMHDEKVDLWSLGVLCYEFLVGK
PPFEANTYQETYKRISRVEFTFPDFVTEGARDLISRLLKHNPSQRPMLRE
VLEHPWITANSSKPS

Ligand information

• Ligand ID: A8H
• InChI: InChI=1S/C14H15NO2/c16-13-11-7-6-10(8-12(11)14(17)15-13)9-4-2-1-3-5-9/h1-5,10-12H,6-8H2,(H,15,16,17)/t10-,11-,12+/m0/s1
• InChIKey: SHLALXCFPAKZHG-SDDRHHMPSA-N
• SMILES:
  OpenEye OEToolkits 2.0.6: c1ccc(cc1)C2CCC3C(C2)C(=O)NC3=O
  CACTVS 3.385: O=C1NC(=O)[C@@H]2C[C@H](CC[C@H]12)c3ccccc3
  OpenEye OEToolkits 2.0.6: c1ccc(cc1)[C@H]2CC[C@H]3[C@@H](C2)C(=O)NC3=O
  CACTVS 3.385: O=C1NC(=O)[CH]2C[CH](CC[CH]12)c3ccccc3
• Formula: C14 H15 N O2
• Name: (3~{a}~{R},5~{S},7~{a}~{S})-5-phenyl-3~{a},4,5,6,7,7~{a}-hexahydroisoindole-1,3-dione
• PDB chain: 5os4 Chain A Residue 404

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5os4 Characterization of Three Druggable Hot-Spots in the Aurora-A/TPX2 Interaction Using Biochemical, Biophysical, and Fragment-Based Approaches.
• Resolution: 1.88 Å
• Binding residue (original residue number in PDB): E175 V182 Y199
• Binding residue (residue number reindexed from 1): E49 V56 Y73
• Annotation score: 1
• Binding affinity: PDBbind-CN: -logKd/Ki=2.78,Kd=1665uM

Enzymatic activity

• Catalytic site (original residue number in PDB): D256 K258 E260 N261 D274 T292
• Catalytic site (residue number reindexed from 1): D130 K132 E134 N135 D148 T166
• Enzyme Commision number: 2.7.11.1: non-specific serine/threonine protein kinase.

Gene Ontology

Molecular Function

• GO:0004672 protein kinase activity
• GO:0005524 ATP binding

Biological Process

• GO:0006468 protein phosphorylation

External links

• PDB: RCSB:5os4, PDBe:5os4, PDBj:5os4
• PDBsum: 5os4
• PubMed: 29045126
• UniProt: O14965|AURKA_HUMAN Aurora kinase A (Gene Name=AURKA)