Target Binding Site Detail

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Target General Information
Ligand General Information
Drug Binding Sites of Target
References
Target General Information  Top
Target ID T14006 Target Info
Target Name CDK inhibitor 1B p27Kip1 (CDKN1B)
Synonyms p27Kip1; KIP1; Cyclindependent kinase inhibitor p27; Cyclin-dependent kinase inhibitor p27; Cyclin-dependent kinase inhibitor 1B
Target Type Literature-reported Target
Gene Name CDKN1B
UniProt ID
CDN1B_HUMAN
Ligand General Information  Top
Ligand Name Phosphonothreonine Ligand Info
Canonical SMILES CC(C(C(=O)O)N)OP(=O)(O)O
InChI 1S/C4H10NO6P/c1-2(3(5)4(6)7)11-12(8,9)10/h2-3H,5H2,1H3,(H,6,7)(H2,8,9,10)/t2-,3+/m1/s1
InChIKey USRGIUJOYOXOQJ-GBXIJSLDSA-N
PubChem Compound ID 3246323
Drug Binding Sites of Target  Top
PDB ID: 7OR8      Ternary complex of 14-3-3 sigma, p27pT198 phosphopeptide, and WQ136
Method X-ray diffraction Resolution 1.80 Å Mutation No [1]
PDB Sequence
RRRQ
Residue
Distance (Å)
ARG195
4.019
ARG196
1.908
Residue
Distance (Å)
GLN197
1.333
PDB ID: 7ORG      Ternary complex of 14-3-3 sigma, p27pT198 phosphopeptide, and WQ162
Method X-ray diffraction Resolution 1.80 Å Mutation No [2]
PDB Sequence
RRRQ
Residue
Distance (Å)
ARG195
4.108
ARG196
1.987
Residue
Distance (Å)
GLN197
1.331
PDB ID: 7ORH      Ternary complex of 14-3-3 sigma, p27pT198 phosphopeptide, and WQ178
Method X-ray diffraction Resolution 1.80 Å Mutation No [3]
PDB Sequence
RRRQ
Residue
Distance (Å)
ARG195
4.051
ARG196
1.970
Residue
Distance (Å)
GLN197
1.335
PDB ID: 7ORS      Ternary complex of 14-3-3 sigma, p27pT198 phosphopeptide, and WQ147
Method X-ray diffraction Resolution 1.80 Å Mutation No [4]
PDB Sequence
RRRQ
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .TPO or .TPO2 or .TPO3 or :3TPO;style chemicals stick;color identity;select .P:195 or .P:196 or .P:197; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
ARG195
3.871
ARG196
1.823
Residue
Distance (Å)
GLN197
1.347
PDB ID: 7ORT      Ternary complex of 14-3-3 sigma, p27pT198 phosphopeptide, and WQ176
Method X-ray diffraction Resolution 2.33 Å Mutation No [5]
PDB Sequence
RRRQ
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .TPO or .TPO2 or .TPO3 or :3TPO;style chemicals stick;color identity;select .P:195 or .P:196 or .P:197; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
ARG195
4.048
ARG196
2.071
Residue
Distance (Å)
GLN197
1.332
PDB ID: 2AST      Crystal structure of Skp1-Skp2-Cks1 in complex with a p27 peptide
Method X-ray diffraction Resolution 2.30 Å Mutation Yes [6]
PDB Sequence
AGSVEQPKK
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .TPO or .TPO2 or .TPO3 or :3TPO;style chemicals stick;color identity;select .D:4185 or .D:4186 or .D:4188 or .D:4189; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
GLU4185
4.747
GLN4186
1.328
Residue
Distance (Å)
PRO4188
1.350
LYS4189
3.616
References  Top
REF 1 A crystallography-based study of fragment extensions
REF 2 A crystallography-based study of fragment extensions
REF 3 A crystallography-based study of fragment extensions
REF 4 A crystallography-based study of fragment extensions
REF 5 A crystallography-based study of fragment extensions
REF 6 Structural basis of the Cks1-dependent recognition of p27(Kip1) by the SCF(Skp2) ubiquitin ligase. Mol Cell. 2005 Oct 7;20(1):9-19.

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