5M7M
Novel Imidazo[1,2-a]pyridine Derivatives with Potent Autotaxin/ENPP2 Inhibitor Activity
Entity
| Entity ID | Chain ID | Description | Type | Chain length | Formula weight | Number of molecules | DB Name (Accession) | Biological source | Descriptive keywords |
| 1 | A | Ectonucleotide pyrophosphatase/phosphodiesterase family member 2 | polymer | 871 | 100123.7 | 1 | UniProt (Q13822) Pfam (PF01033) Pfam (PF01663) Pfam (PF01223) In PDB | Homo sapiens (Human) | E-NPP 2,Autotaxin,Extracellular lysophospholipase D,LysoPLD |
| 2 | B | alpha-D-mannopyranose-(1-2)-alpha-D-mannopyranose-(1-3)-alpha-D-mannopyranose-(1-6)-beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose | branched | 1073.0 | 1 | In PDB GlyTouCan (G47410OF) | |||
| 3 | A | ~{N}-[6-[1-[3-(dimethylamino)propylsulfonyl]piperidin-4-yl]-2-ethyl-imidazo[1,2-a]pyridin-3-yl]-4-(4-fluorophenyl)-~{N}-methyl-1,3-thiazol-2-amine | non-polymer | 584.8 | 1 | Chemie (7HR) | |||
| 4 | A | IODIDE ION | non-polymer | 126.9 | 1 | Chemie (IOD) | |||
| 5 | A | CHLORIDE ION | non-polymer | 35.5 | 2 | Chemie (CL) | |||
| 6 | A | THIOCYANATE ION | non-polymer | 58.1 | 1 | Chemie (SCN) | |||
| 7 | A | NICKEL (II) ION | non-polymer | 58.7 | 7 | Chemie (NI) | |||
| 8 | A | PHOSPHATE ION | non-polymer | 95.0 | 1 | Chemie (PO4) | |||
| 9 | A | POTASSIUM ION | non-polymer | 39.1 | 1 | Chemie (K) | |||
| 10 | A | ZINC ION | non-polymer | 65.4 | 4 | Chemie (ZN) | |||
| 11 | water | water | 18.0 | 53 | Chemie (HOH) |
Sequence modifications
A: 1 - 863 (UniProt: Q13822)
| PDB | External Database | Details |
|---|---|---|
| Pro 493 | Ser 493 | engineered mutation |
| - | Lys 572 | deletion |
| - | Val 573 | deletion |
| - | Glu 574 | deletion |
| - | Pro 575 | deletion |
| Leu 864 | - | expression tag |
| Val 865 | - | expression tag |
| Pro 866 | - | expression tag |
| Arg 867 | - | expression tag |
| Gly 868 | - | expression tag |
| Ser 869 | - | expression tag |
| His 870 | - | expression tag |
| His 871 | - | expression tag |
| His 872 | - | expression tag |
| His 873 | - | expression tag |
| His 874 | - | expression tag |
| His 875 | - | expression tag |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 1 |
| Total formula weight | 100123.7 | |
| Branched | Number of molecules | 1 |
| Total formula weight | 1073.0 | |
| Non-Polymers* | Number of molecules | 18 |
| Total formula weight | 1647.2 | |
| All* | Total formula weight | 102843.9 |
