3WAY
Crystal Structure of Autotaxin in Complex with 4BoA
Entity
| Entity ID | Chain ID | Description | Type | Chain length | Formula weight | Number of molecules | DB Name (Accession) | Biological source | Descriptive keywords |
| 1 | A | Ectonucleotide pyrophosphatase/phosphodiesterase family member 2 | polymer | 831 | 95757.4 | 1 | UniProt (Q9R1E6) Pfam (PF01033) Pfam (PF01663) Pfam (PF01223) In PDB | Mus musculus (mouse) | ATX, E-NPP 2, Autotaxin, Extracellular lysophospholipase D, LysoPLD |
| 2 | B, D | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose | branched | 424.4 | 2 | In PDB GlyTouCan (G42666HT) | |||
| 3 | C | 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) | |||
| 4 | A | ZINC ION | non-polymer | 65.4 | 2 | Chemie (ZN) | |||
| 5 | A | CALCIUM ION | non-polymer | 40.1 | 1 | Chemie (CA) | |||
| 6 | A | SODIUM ION | non-polymer | 23.0 | 1 | Chemie (NA) | |||
| 7 | A | POTASSIUM ION | non-polymer | 39.1 | 1 | Chemie (K) | |||
| 8 | A | THIOCYANATE ION | non-polymer | 58.1 | 3 | Chemie (SCN) | |||
| 9 | A | 1,2-ETHANEDIOL | non-polymer | 62.1 | 12 | Chemie (EDO) | |||
| 10 | A | [4-({4-[(5Z)-5-(3,4-dichlorobenzylidene)-4-oxo-4,5-dihydro-1,3-thiazol-2-yl]piperazin-1-yl}methyl)phenyl]boronic acid | non-polymer | 476.2 | 1 | Chemie (DWY) | |||
| 11 | water | water | 18.0 | 452 | Chemie (HOH) |
Sequence modifications
A: 36 - 858 (UniProt: Q9R1E6)
| PDB | External Database | Details |
|---|---|---|
| - | Lys 571 | SEE REMARK 999 |
| - | Val 572 | SEE REMARK 999 |
| - | Glu 573 | SEE REMARK 999 |
| - | Pro 574 | SEE REMARK 999 |
| Ser 859 | - | expression tag |
| Arg 860 | - | expression tag |
| Glu 861 | - | expression tag |
| Asn 862 | - | expression tag |
| Leu 863 | - | expression tag |
| Tyr 864 | - | expression tag |
| Phe 865 | - | expression tag |
| Gln 866 | - | expression tag |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 1 |
| Total formula weight | 95757.4 | |
| Branched | Number of molecules | 3 |
| Total formula weight | 1921.8 | |
| Non-Polymers* | Number of molecules | 21 |
| Total formula weight | 1628.2 | |
| All* | Total formula weight | 99307.4 |
