MolNFT v1 · #152512 · protein
Crystal structure of AKR1C1 complexed with meclofenamic acid
6IJX · Aldo-keto reductase family 1 member C1: “Crystal structure of AKR1C1 complexed with meclofenamic acid”. X-ray diffraction, 2 ligands (NAP, JMS), 1 pocket (best druggability 0.77). MolNFT v1 #152512 on GenesisL1: 3D structure…
- PDB
- 6IJX
- Type
- protein
- Length
- 318 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Aldo-keto reductase family 1 member C1
- EC
- 1.1.1.-, 1.1.1.149, 1.1.1.112, 1.3.1.20
- UniProt
- Q04828
- Ligands
- NAP, JMS
- Pockets
- 1 · best druggability 0.77
Structure
x-ray diffraction · 1 distinct chain · 41% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Aldo-keto reductase family 1 member C1 (EC 1.1.1.-, 1.1.1.149, 1.1.1.112, 1.3.1.20) | protein | 318 | 41% helix, 17% strand | Q04828 |
Ligands and binding sites
- NAP · Nadp nicotinamide-adenine-dinucleotide phosphate · ligand · chains A
- JMS · 2-[(2,6-dichloro-3-methyl-phenyl)amino]benzoic acid · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
1 pocket found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 457 | 0.77 | 0.85 | 49 | NAP, JMS |
Compared structures
- 6IJX · Crystal Structure of AKR1C1 complexed with meclofenamic acid · the same entry in another collection · chain A against A, TM-score 1.00
- Q04828 · AlphaFold monomer V2.0 prediction for aldo-keto reductase family 1 member C1 (Q04828) · a predicted model of the same protein · chain A against A, TM-score 1.00
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 Q04828
- Elsewhere: RCSB PDB 6IJX · PDBe 6IJX · UniProt Q04828
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