7G4Q
Crystal Structure of rat Autotaxin in complex with (3-chloro-5-cyanophenyl)methyl rac-(3aR,6aS)-2-(1H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate, i.e. SMILES C1N(C[C@@H]2[C@H]1CN(C2)C(=O)c1ccc2c(c1)N=NN2)C(=O)OCc1cc(cc(c1)Cl)C#N with IC50=0.729656 microM
Entity
| Entity ID | Chain ID | Description | Type | Chain length | Formula weight | Number of molecules | DB Name (Accession) | Biological source | Descriptive keywords |
| 1 | A (A) | Isoform 2 of Ectonucleotide pyrophosphatase/phosphodiesterase family member 2 | polymer | 846 | 97343.3 | 1 | UniProt (Q64610) Pfam (PF01033) Pfam (PF01663) Pfam (PF01223) | Rattus norvegicus (Norway rat) | 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)-[alpha-D-mannopyranose-(1-2)-alpha-D-mannopyranose-(1-3)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose | branched | 1559.4 | 1 | In PDB GlyTouCan (G63337SS) | |||
| 3 | C (A) | MALONATE ION | non-polymer | 102.0 | 1 | Chemie (MLI) | |||
| 4 | D (A) | (3-chloro-5-cyanophenyl)methyl (3aR,6aS)-5-(1H-benzotriazole-5-carbonyl)hexahydropyrrolo[3,4-c]pyrrole-2(1H)-carboxylate | non-polymer | 450.9 | 1 | Chemie (XU6) | |||
| 5 | E (A) | ZINC ION | non-polymer | 65.4 | 1 | Chemie (ZN) | |||
| 6 | F, G (A) | SODIUM ION | non-polymer | 23.0 | 2 | Chemie (NA) | |||
| 7 | H (A) | CALCIUM ION | non-polymer | 40.1 | 1 | Chemie (CA) | |||
| 8 | I (A) | water | water | 18.0 | 452 | Chemie (HOH) |
Sequence modifications
A: 28 - 862 (UniProt: Q64610)
| PDB | External Database | Details |
|---|---|---|
| Ala 53 | Asn 53 | engineered mutation |
| Ala 410 | Asn 410 | engineered mutation |
| Thr 591 | Arg 591 | engineered mutation |
| Gly 863 | - | expression tag |
| Gly 864 | - | expression tag |
| Arg 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 |
| His 872 | - | expression tag |
| His 873 | - | expression tag |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 1 |
| Total formula weight | 97343.3 | |
| Branched | Number of molecules | 1 |
| Total formula weight | 1559.4 | |
| Non-Polymers* | Number of molecules | 6 |
| Total formula weight | 704.4 | |
| All* | Total formula weight | 99607.1 |
