6W35
A new Autotaxin Inhibitor for the Treatment of Idiopathic Pulmonary Fibrosis: A Clinical Candidate Discovered Using DNA-Encoded Chemistry
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 2 | polymer | 818 | 94236.0 | 1 | UniProt (K7CID1) Pfam (PF01033) Pfam (PF01663) Pfam (PF01223) | Pan troglodytes (Chimpanzee) | |
| 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 (A) | 2-fluoranyl-~{N}-[(2~{R})-1-[1-(2~{H}-indazol-5-yl)-3-methyl-2,4-bis(oxidanylidene)-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxidanylidene-butan-2-yl]-5-(trifluoromethyl)benzamide | non-polymer | 588.6 | 1 | Chemie (SKV) | |||
| 5 | E, F (A) | ZINC ION | non-polymer | 65.4 | 2 | Chemie (ZN) | |||
| 6 | G, H (A) | CALCIUM ION | non-polymer | 40.1 | 2 | Chemie (CA) | |||
| 7 | I, J (A) | MAGNESIUM ION | non-polymer | 24.3 | 2 | Chemie (MG) | |||
| 8 | AA, K, Z (A) | THIOCYANATE ION | non-polymer | 58.1 | 3 | Chemie (SCN) | |||
| 9 | CA, DA, L, M, N... (A) | CHLORIDE ION | non-polymer | 35.5 | 12 | Chemie (CL) | |||
| 10 | BA, R, S, T, U (A) | IODIDE ION | non-polymer | 126.9 | 5 | Chemie (IOD) | |||
| 11 | EA (A) | water | water | 18.0 | 518 | Chemie (HOH) |
Sequence modifications
A: 54 - 859 (UniProt: K7CID1)
| PDB | External Database | Details |
|---|---|---|
| His 298 | Asn 298 | engineered mutation |
| Asn 552 | Ser 552 | engineered mutation |
| Glu 620 | Gln 620 | engineered mutation |
| Val 641 | Ile 641 | engineered mutation |
| Leu 860 | - | expression tag |
| Val 861 | - | expression tag |
| Pro 862 | - | expression tag |
| Arg 863 | - | expression tag |
| Gly 864 | - | expression tag |
| Ser 865 | - | expression tag |
| His 866 | - | expression tag |
| His 867 | - | expression tag |
| His 868 | - | expression tag |
| His 869 | - | expression tag |
| His 870 | - | expression tag |
| His 871 | - | expression tag |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 1 |
| Total formula weight | 94236.0 | |
| Branched | Number of molecules | 1 |
| Total formula weight | 1235.1 | |
| Non-Polymers* | Number of molecules | 28 |
| Total formula weight | 2303.5 | |
| All* | Total formula weight | 97774.6 |
