Structure of PDB 8c1i Chain A Binding Site BS04

Receptor Information

>8c1i Chain A (length=260) Species: 9606 (Homo sapiens)

RQWALEDFEIGRPLGKGKFGNVYLAREKQSKFILALKVLFKAQLEKAGVE
HQLRREVEIQSHLRHPNILRLYGYFHDATRVYLILEYAPLGTVYRELQKL
SKFDEQRTATYITELANALSYCHSKRVIHRDIKPENLLLGSAGELKIADF
GWSVHAPSSRRTGTLDYLPPEMIEGRMHDEKVDLWSLGVLCYEFLVGKPP
FEANTYQETYKRISRVEFTFPDFVTEGARDLISRLLKHNPSQRPMLREVL
EHPWITANSS

Ligand information

• Ligand ID: T5L
• InChI: InChI=1S/C8H12O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h5-6H,1-4H2,(H,9,10)(H,11,12)/t5-,6-/m1/s1
• InChIKey: QSAWQNUELGIYBC-PHDIDXHHSA-N
• SMILES:
  CACTVS 3.385: OC(=O)[CH]1CCCC[CH]1C(O)=O
  OpenEye OEToolkits 2.0.7: C1CC[C@H]([C@@H](C1)C(=O)O)C(=O)O
  CACTVS 3.385: OC(=O)[C@@H]1CCCC[C@H]1C(O)=O
  OpenEye OEToolkits 2.0.7: C1CCC(C(C1)C(=O)O)C(=O)O
• Formula: C8 H12 O4
• Name: (1~{R},2~{R})-cyclohexane-1,2-dicarboxylic acid
• ZINC: ZINC000000122702
• PDB chain: 8c1i Chain A Residue 405

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8c1i Selective inhibitors of the Aurora A-TPX2 protein-protein interaction exhibit in vivo efficacy as targeted anti-mitotic agent
• Resolution: 2.81 Å
• Binding residue (original residue number in PDB): F144 K162 L164 V174 Q177 E181 G276 W277
• Binding residue (residue number reindexed from 1): F19 K37 L39 V49 Q52 E56 G151 W152
• Annotation score: 1

Enzymatic activity

• 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:8c1i, PDBe:8c1i, PDBj:8c1i
• PDBsum: 8c1i
• PubMed: 39190548
• UniProt: O14965|AURKA_HUMAN Aurora kinase A (Gene Name=AURKA)