MolNFT v1 · #21187 · protein
Crystal structures of prostaglandin D2 11-ketoreductase in complex with the non-steroidal anti-inflammatory drugs flufenamic acid and indomethacin
1S2A · Aldo-keto reductase family 1 member C3: “Crystal structures of prostaglandin D2 11-ketoreductase in complex with the non-steroidal anti-inflammatory…”. X-ray diffraction, 3 ligands (NAP, IMN, UNX), 2 pockets (best druggability…
- PDB
- 1S2A
- Type
- protein
- Length
- 315 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Aldo-keto reductase family 1 member C3
- EC
- 1.1.1.213, 1.3.1.20, 1.1.1.62
- UniProt
- P42330
- Ligands
- NAP, IMN, UNX
- Pockets
- 2 · best druggability 0.80
Structure
x-ray diffraction · 1 distinct chain · 40% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Aldo-keto reductase family 1 member C3 (EC 1.1.1.213, 1.3.1.20, 1.1.1.62) | protein | 315 | 40% helix, 17% strand | P42330 |
Ligands and binding sites
- NAP · Nadp nicotinamide-adenine-dinucleotide phosphate · ligand · chains A
- IMN · Indomethacin · ligand · chains A
- UNX · Unknown atom or ion · ion · chains A
- DMS · Dimethyl sulfoxide · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 528 | 0.80 | 0.87 | 57 | NAP, IMN, DMS, UNX |
| 2 | 78 | 0.32 | 0.74 | 13 | empty |
Compared structures
- 1S2A · Crystal structures of prostaglandin D2 11-ketoreductase in complex with the non-steroidal… · the same entry in another collection · chain A against A, TM-score 1.00
- P42330 · AlphaFold monomer V2.0 prediction for aldo-keto reductase family 1 member C3 (P42330) · a predicted model of the same protein · chain A against A, TM-score 0.99
Analyse
- Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
- Every structure of UniProt P42330
- Elsewhere: RCSB PDB 1S2A · PDBe 1S2A · UniProt P42330
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