4ZG7
Structural basis for inhibition of human autotaxin by four novel compounds
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 | 806 | 92764.4 | 1 | UniProt (Q13822) Pfam (PF01033) Pfam (PF01663) Pfam (PF01223) | Homo sapiens (Human) | E-NPP 2,Autotaxin,Extracellular lysophospholipase D,LysoPLD |
| 2 | B (B) | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose | branched | 424.4 | 1 | In PDB GlyTouCan (G42666HT) | |||
| 3 | C, D (A) | ZINC ION | non-polymer | 65.4 | 2 | Chemie (ZN) | |||
| 4 | E (A) | CALCIUM ION | non-polymer | 40.1 | 1 | Chemie (CA) | |||
| 5 | F, G (A) | SODIUM ION | non-polymer | 23.0 | 2 | Chemie (NA) | |||
| 6 | H (A) | 3-({6-chloro-7-fluoro-2-methyl-1-[2-oxo-2-(spiro[cyclopropane-1,3'-indol]-1'(2'H)-yl)ethyl]-1H-indol-3-yl}sulfanyl)-2-fluorobenzoic acid | non-polymer | 539.0 | 1 | Chemie (4O0) | |||
| 7 | I (A) | (2R)-2-hydroxy-3-(phosphonooxy)propyl tetradecanoate | non-polymer | 382.4 | 1 | Chemie (NKN) | |||
| 8 | J, K, L, M, N... (A) | GLYCEROL | non-polymer | 92.1 | 7 | Chemie (GOL) | |||
| 9 | Q (A) | CHLORIDE ION | non-polymer | 35.5 | 1 | Chemie (CL) | |||
| 10 | R (A) | water | water | 18.0 | 495 | Chemie (HOH) |
Sequence modifications
A: 55 - 860 (UniProt: Q13822)
| PDB | External Database | Details |
|---|---|---|
| Ala 411 | Asn 411 | conflict |
| Pro 493 | Ser 493 | variant |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 1 |
| Total formula weight | 92764.4 | |
| Branched | Number of molecules | 1 |
| Total formula weight | 424.4 | |
| Non-Polymers* | Number of molecules | 15 |
| Total formula weight | 1818.4 | |
| All* | Total formula weight | 95007.2 |
