5M0E
Structure-based evolution of a hybrid steroid series of Autotaxin inhibitors
Entity
| Entity ID | Chain ID | Description | Type | Chain length | Formula weight | Number of molecules | DB Name (Accession) | Biological source | Descriptive keywords |
| 1 | A (A) | Ectonucleotide pyrophosphatase/phosphodiesterase family member 2 | polymer | 827 | 95037.7 | 1 | UniProt (Q64610) Pfam (PF01033) Pfam (PF01663) Pfam (PF01223) | Rattus norvegicus (Rat) | E-NPP 2,Autotaxin,Extracellular lysophospholipase D,LysoPLD |
| 2 | B (B) | beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose | branched | 586.5 | 1 | In PDB GlyTouCan (G15407YE) | |||
| 3 | C, D (A) | ZINC ION | non-polymer | 65.4 | 2 | Chemie (ZN) | |||
| 4 | E, F, G, H, I... (A) | IODIDE ION | non-polymer | 126.9 | 14 | Chemie (IOD) | |||
| 5 | Q (A) | CALCIUM ION | non-polymer | 40.1 | 1 | Chemie (CA) | |||
| 6 | R, S (A) | SODIUM ION | non-polymer | 23.0 | 2 | Chemie (NA) | |||
| 7 | T (A) | 7alpha-hydroxycholesterol | non-polymer | 402.7 | 1 | Chemie (5JK) | |||
| 8 | U (A) | [3,5-bis(chloranyl)phenyl]methyl 4-[(3~{R})-3-oxidanyl-3-(2-oxidanylidene-3~{H}-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate | non-polymer | 480.3 | 1 | Chemie (7CR) | |||
| 9 | AA, BA, CA, DA, EA... (A) | THIOCYANATE ION | non-polymer | 58.1 | 17 | Chemie (SCN) | |||
| 10 | MA, NA, OA, PA, QA (A) | GLYCEROL | non-polymer | 92.1 | 5 | Chemie (GOL) | |||
| 11 | TA (A) | water | water | 18.0 | 225 | Chemie (HOH) |
Sequence modifications
A: 36 - 862 (UniProt: Q64610)
| PDB | External Database | Details |
|---|---|---|
| Ala 410 | Asn 410 | engineered mutation |
| Phe 581 | Leu 581 | engineered mutation |
| Thr 591 | Arg 591 | engineered mutation |
| Ala 806 | Asn 806 | engineered mutation |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 1 |
| Total formula weight | 95037.7 | |
| Branched | Number of molecules | 1 |
| Total formula weight | 586.5 | |
| Non-Polymers* | Number of molecules | 43 |
| Total formula weight | 4324.4 | |
| All* | Total formula weight | 99948.6 |
