7G2M
Crystal Structure of rat Autotaxin in complex with 5-fluoro-6-[2-[3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyridine-3-sulfonamide, i.e. SMILES C12=C(CN(C1)C(=O)CCc1ccc(cc1CN1N=NC(=N1)C)C(F)(F)F)CN(C2)C(=O)c1ncc(cc1F)S(=O)(=O)N with IC50=0.0018642 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-(1-2)-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 | 1397.2 | 1 | In PDB GlyTouCan (G33303XH) | |||
3 | C (A) | 5-fluoro-6-[5-(3-{2-[(5-methyl-2H-tetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl}propanoyl)-3,4,5,6-tetrahydropyrrolo[3,4-c]pyrrole-2(1H)-carbonyl]pyridine-3-sulfonamide | non-polymer | 608.6 | 1 | Chemie (YQ5) | |||
4 | D (A) | ACETATE ION | non-polymer | 59.0 | 1 | Chemie (ACT) | |||
5 | E (A) | ZINC ION | non-polymer | 65.4 | 1 | Chemie (ZN) | |||
6 | F, H (A) | SODIUM ION | non-polymer | 23.0 | 2 | Chemie (NA) | |||
7 | G (A) | CALCIUM ION | non-polymer | 40.1 | 1 | Chemie (CA) | |||
8 | I (A) | CHLORIDE ION | non-polymer | 35.5 | 1 | Chemie (CL) | |||
9 | J (A) | water | water | 18.0 | 230 | 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 | 1397.2 | |
Non-Polymers* | Number of molecules | 7 |
Total formula weight | 854.5 | |
All* | Total formula weight | 99595.1 |