5MHP
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 (A) | Ectonucleotide pyrophosphatase/phosphodiesterase family member 2 | polymer | 871 | 100123.7 | 1 | UniProt (Q13822) Pfam (PF01033) Pfam (PF01663) Pfam (PF01223) | Homo sapiens (Human) | E-NPP 2,Autotaxin,Extracellular lysophospholipase D,LysoPLD |
| 2 | B (B) | alpha-D-mannopyranose-(1-2)-alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-6)]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 | 1235.1 | 1 | In PDB GlyTouCan (G91845HM) | |||
| 3 | C (A) | 2-acetamido-2-deoxy-beta-D-glucopyranose | non-polymer | 221.2 | 1 | Chemie (NAG) | |||
| 4 | D, E (A) | ZINC ION | non-polymer | 65.4 | 2 | Chemie (ZN) | |||
| 5 | F (A) | CALCIUM ION | non-polymer | 40.1 | 1 | Chemie (CA) | |||
| 6 | G (A) | MAGNESIUM ION | non-polymer | 24.3 | 1 | Chemie (MG) | |||
| 7 | H (A) | IODIDE ION | non-polymer | 126.9 | 1 | Chemie (IOD) | |||
| 8 | I, J, K (A) | CHLORIDE ION | non-polymer | 35.5 | 3 | Chemie (CL) | |||
| 9 | L (A) | THIOCYANATE ION | non-polymer | 58.1 | 1 | Chemie (SCN) | |||
| 10 | M, N (A) | PHOSPHATE ION | non-polymer | 95.0 | 2 | Chemie (PO4) | |||
| 11 | O (A) | 2-[[2-ethyl-8-methyl-6-[4-[2-(3-oxidanylazetidin-1-yl)-2-oxidanylidene-ethyl]piperazin-1-yl]imidazo[1,2-a]pyridin-3-yl]-methyl-amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile | non-polymer | 588.7 | 1 | Chemie (7NB) | |||
| 12 | P (A) | water | water | 18.0 | 160 | 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 | 1235.1 | |
| Non-Polymers* | Number of molecules | 13 |
| Total formula weight | 1486.4 | |
| All* | Total formula weight | 102845.2 |
