7Z0N
Structure-Based Design of a Novel Class of Autotaxin Inhibitors Based on Endogenous Allosteric Modulators
This is a non-PDB format compatible entry.
Entity
| Entity ID | Chain ID | Description | Type | Chain length | Formula weight | Number of molecules | DB Name (Accession) | Biological source | Descriptive keywords |
| 1 | A (AAA) | Isoform 2 of Ectonucleotide pyrophosphatase/phosphodiesterase family member 2 | polymer | 805 | 92576.1 | 1 | UniProt (Q64610) Pfam (PF01033) Pfam (PF01663) Pfam (PF01223) | Rattus norvegicus (Norway rat) | E-NPP 2,Autotaxin,Extracellular lysophospholipase D,LysoPLD |
| 2 | B (AaA) | alpha-D-mannopyranose-(1-2)-alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-6)]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 | 1235.1 | 1 | In PDB GlyTouCan (G91845HM) | |||
| 3 | C (AAA) | alpha-D-mannopyranose | non-polymer | 180.2 | 1 | Chemie (MAN) | |||
| 4 | D, E (AAA) | ZINC ION | non-polymer | 65.4 | 2 | Chemie (ZN) | |||
| 5 | F (AAA) | CALCIUM ION | non-polymer | 40.1 | 1 | Chemie (CA) | |||
| 6 | G, H, I, J (AAA) | IODIDE ION | non-polymer | 126.9 | 4 | Chemie (IOD) | |||
| 7 | K, L, M, N, O... (AAA) | THIOCYANATE ION | non-polymer | 58.1 | 8 | Chemie (SCN) | |||
| 8 | P, Q (AAA) | SODIUM ION | non-polymer | 23.0 | 2 | Chemie (NA) | |||
| 9 | R, S, T, X (AAA) | GLYCEROL | non-polymer | 92.1 | 4 | Chemie (GOL) | |||
| 10 | V (AAA) | [4-[1-[(4~{R})-4-[(3~{R},5~{S},7~{S},8~{R},9~{S},10~{S},13~{R},14~{S},17~{R})-10,13-dimethyl-3,7-bis(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]pentanoyl]piperidin-4-yl]oxyphenyl]-bis(oxidanyl)-$l^{4}-borane | non-polymer | 596.6 | 1 | Chemie (I8K) | |||
| 11 | Z (AAA) | water | water | 18.0 | 271 | Chemie (HOH) |
Sequence modifications
AAA: 56 - 860 (UniProt: Q64610)
| PDB | External Database | Details |
|---|---|---|
| Ala 410 | Asn 410 | engineered mutation |
| Asp 580 | Glu 580 | 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 | 92576.1 | |
| Branched | Number of molecules | 1 |
| Total formula weight | 1235.1 | |
| Non-Polymers* | Number of molecules | 23 |
| Total formula weight | 2334.3 | |
| All* | Total formula weight | 96145.5 |
