Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T84133 | Target Info | |||
| Target Name | Phosphodiesterase 10A (PDE10) | ||||
| Synonyms | cAMP and cAMPinhibited cGMP 3',5'cyclic phosphodiesterase 10A; cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A | ||||
| Target Type | Clinical trial Target | ||||
| Gene Name | PDE10A | ||||
| Biochemical Class | Phosphoric diester hydrolase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | {(4S)-2-cyclopropyl-6-[(1-methyl-4-phenyl-1H-imidazol-2-yl)ethynyl]imidazo[1,2-b]pyridazin-3-yl}methanol | Ligand Info | |||
| Canonical SMILES | CN1C=C(N=C1C#CC2=NN3C(=NC(=C3CO)C4CC4)C=C2)C5=CC=CC=C5 | ||||
| InChI | 1S/C22H19N5O/c1-26-13-18(15-5-3-2-4-6-15)23-20(26)11-9-17-10-12-21-24-22(16-7-8-16)19(14-28)27(21)25-17/h2-6,10,12-13,16,28H,7-8,14H2,1H3 | ||||
| InChIKey | NRZGQNLAJIVVOU-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 118278240 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 5SEY Crystal Structure of human phosphodiesterase 10 in complex with [2-cyclopropyl-6-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]imidazo[1,2-b]pyridazin-3-yl]methanol | ||||||
| Method | X-ray diffraction | Resolution | 2.29 Å | Mutation | No | [1] |
| PDB Sequence |
GLMQFTLPVR
467 LCKEIELFHF477 DIGPFENMWP487 GIFVYMVHRS497 CGTSCFELEK507 LRFIMSVKKN 518 YRRVPYHNWK528 HAVTVAHCMY538 AILQNNHTLF548 TDLERKGLLI558 ACLCHDLDHR 568 GFSNSYLQKF578 DHPLAALYST588 STMEQHHFSQ598 TVSILQLEGH608 NIFSTLSSSE 618 YEQVLEIIRK628 AIIATDLALY638 FGNRKQLEEM648 YQTGSLNLNN658 QSHRDRVIGL 668 MMTACDLCSV678 TKLWPVTKLT688 ANDIYAEFWA698 EGDEMKKLGI708 QPIPMMDRDK 718 KDEVPQGQLG728 FYNAVAIPCY738 TTLTQILPPT748 EPLLKACRDN758 LSQWEKVIRG 768 EE
|
|||||
|
|
TYR524
2.929
ASP674
4.080
LEU675
3.467
CYS676
4.788
SER677
3.834
VAL678
3.790
THR685
4.997
THR688
4.834
ALA689
3.723
ILE692
3.245
TYR693
2.774
|
|||||
| PDB ID: 5SK3 Crystal Structure of human phosphodiesterase 10 in complex with [2-cyclopropyl-6-[2-(1-methyl-4-phenylimidazol-2-yl)ethyl]imidazo[1,2-b]pyridazin-3-yl]methanol | ||||||
| Method | X-ray diffraction | Resolution | 2.32 Å | Mutation | No | [2] |
| PDB Sequence |
GLMQFTLPVR
467 LCKEIELFHF477 DIGPFENMWP487 GIFVYMVHRS497 CGTSCFELEK507 LRFIMSVKKN 518 YRRVPYHNWK528 HAVTVAHCMY538 AILQNNHTLF548 TDLERKGLLI558 ACLCHDLDHR 568 GFSNSYLQKF578 DHPLAALYST588 STMEQHHFSQ598 TVSILQLEGH608 NIFSTLSSSE 618 YEQVLEIIRK628 AIIATDLALY638 FGNRKQLEEM648 YQTGSLNLNN658 QSHRDRVIGL 668 MMTACDLCSV678 TKLWPVTKLT688 ANDIYAEFWA698 EGDEMKKLGI708 QPIPMMDRDK 718 KDEVPQGQLG728 FYNAVAIPCY738 TTLTQILPPT748 EPLLKACRDN758 LSQWEKVIRG 768 EE
|
|||||
|
|
TYR524
3.171
ASP674
4.065
LEU675
3.341
CYS676
4.738
SER677
3.758
VAL678
3.641
THR688
4.942
ALA689
4.886
ILE692
3.420
TYR693
2.744
PHE696
3.343
|
|||||
| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios. J Comput Aided Mol Des. 2022 Oct;36(10):753-765. | ||||
| REF 2 | Crystal Structure of a human phosphodiesterase 10 complex | ||||
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