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 T19011 Target Info
Target Name M-phase inducer phosphatase 3 (MPIP3)
Synonyms Dual specificity phosphatase Cdc25C; Cdc25C phosphatase
Target Type Literature-reported Target
Gene Name CDC25C
Biochemical Class Phosphoric monoester hydrolase
UniProt ID
MPIP3_HUMAN
Ligand General Information  Top
Ligand Name [(1S,5R,9R,16S,20S,24R,28R,35S)-22-phosphonooxy-3-tridecacyclo[22.14.1.15,20.19,16.128,35.02,23.04,21.06,19.08,17.010,15.025,38.027,36.029,34]dotetraconta-2,4(21),6(19),7,10,12,14,17,22,25(38),26,29,31,33,36-pentadecaenyl] dihydrogen phosphate Ligand Info
Canonical SMILES C1C2C3=CC=CC=C3C1C4=CC5=C(C=C24)C6CC5C7=C6C(=C8C9CC(C8=C7OP(=O)(O)O)C1=C9C=C2C3CC(C2=C1)C1=CC=CC=C31)OP(=O)(O)O
InChI 1S/C42H32O8P2/c43-51(44,45)49-41-37-33-15-34(30-12-26-22-9-21(25(26)11-29(30)33)17-5-1-2-6-18(17)22)38(37)42(50-52(46,47)48)40-36-16-35(39(40)41)31-13-27-23-10-24(28(27)14-32(31)36)20-8-4-3-7-19(20)23/h1-8,11-14,21-24,33-36H,9-10,15-16H2,(H2,43,44,45)(H2,46,47,48)/t21-,22+,23+,24-,33-,34+,35+,36-
InChIKey BZESKQAEKFQSPD-FCODNRGNSA-N
PubChem Compound ID 25023394
Drug Binding Sites of Target  Top
PDB ID: 5M36      The molecular tweezer CLR01 stabilizes a disordered protein-protein interface
Method X-ray diffraction Resolution 2.45 Å Mutation No [1]
PDB Sequence
SRSGLYRSPM
217
PENLNRPR
Residue
Distance (Å)
ARG208
2.599
SER209
3.331
Residue
Distance (Å)
GLY210
4.270
TYR212
3.537
PDB ID: 5M37      The molecular tweezer CLR01 stabilizes a disordered protein-protein interface
Method X-ray diffraction Resolution 2.35 Å Mutation No [1]
PDB Sequence
SRSGLYRSPM
217
PENLNRP
Residue
Distance (Å)
ARG208
2.698
SER209
3.690
Residue
Distance (Å)
GLY210
4.800
TYR212
3.567
References  Top
REF 1 The Molecular Tweezer CLR01 Stabilizes a Disordered Protein-Protein Interface. J Am Chem Soc. 2017 Nov 15;139(45):16256-16263.

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