7G57
Crystal Structure of rat Autotaxin in complex with (3,5-dichlorophenyl)methyl rac-(3aR,6aS)-5-(1H-triazol-5-ylmethylcarbamoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate, i.e. SMILES [C@H]12CN(C[C@H]1C[C@@H](C2)C(=O)NCC1=CN=NN1)C(=O)OCc1cc(cc(c1)Cl)Cl with IC50=0.326297 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)-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 | C, F (A) | ZINC ION | non-polymer | 65.4 | 2 | Chemie (ZN) | |||
| 4 | D (A) | (3,5-dichlorophenyl)methyl (3aR,5r,6aS)-5-{[(1H-1,2,3-triazol-5-yl)methyl]carbamoyl}hexahydrocyclopenta[c]pyrrole-2(1H)-carboxylate | non-polymer | 438.3 | 1 | Chemie (YGB) | |||
| 5 | E (A) | SULFATE ION | non-polymer | 96.1 | 1 | Chemie (SO4) | |||
| 6 | G (A) | CALCIUM ION | non-polymer | 40.1 | 1 | Chemie (CA) | |||
| 7 | H, I (A) | CHLORIDE ION | non-polymer | 35.5 | 2 | Chemie (CL) | |||
| 8 | J (A) | water | water | 18.0 | 315 | 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 | 1073.0 | |
| Non-Polymers* | Number of molecules | 7 |
| Total formula weight | 776.2 | |
| All* | Total formula weight | 99192.4 |
