7G4A
Crystal Structure of rat Autotaxin in complex with (3-chloro-5-methylsulfonylphenyl)methyl 2-(1H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate, i.e. SMILES c1c(cc(cc1S(=O)(=O)C)COC(=O)N1CCC2(CC1)CN(C2)C(=O)c1ccc2c(c1)N=NN2)Cl with IC50=0.332347 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) | [3-chloro-5-(methanesulfonyl)phenyl]methyl 2-(1H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate | non-polymer | 518.0 | 1 | Chemie (YOQ) | |||
| 4 | D (A) | 3,6,9,12,15,18,21-HEPTAOXATRICOSANE-1,23-DIOL | non-polymer | 370.4 | 1 | Chemie (PE8) | |||
| 5 | E (A) | SULFATE ION | non-polymer | 96.1 | 1 | Chemie (SO4) | |||
| 6 | F (A) | ZINC ION | non-polymer | 65.4 | 1 | Chemie (ZN) | |||
| 7 | G, H (A) | CALCIUM ION | non-polymer | 40.1 | 2 | Chemie (CA) | |||
| 8 | I (A) | water | water | 18.0 | 104 | 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 | 1130.0 | |
| All* | Total formula weight | 100032.7 |
