MolNFT v1 · #77353 · protein
Crystal structure of the K102E mutant of KIJD10, a 3-ketoreductase from actinomadura kijaniata in complex with tdp-benzene and NADP
3RCB · Sugar 3-ketoreductase: “Crystal structure of the K102E mutant of KIJD10, a 3-ketoreductase from actinomadura kijaniata in complex…”. X-ray diffraction, 5 ligands (TLO, NAP, NA), 3 pockets (best druggability 0.57). MolNFT v1 #77353…
- PDB
- 3RCB
- Type
- protein
- Length
- 314 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Sugar 3-ketoreductase
- UniProt
- B3TMR8
- Ligands
- TLO, NAP, NA, CL, PO4
- Pockets
- 3 · best druggability 0.57
Structure
x-ray diffraction · 1 distinct chain · 39% helix, 31% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Sugar 3-ketoreductase | protein | 314 | 39% helix, 31% strand | B3TMR8 |
Ligands and binding sites
- TLO · 5'-O-[(S)-hydroxy{[(s)-hydroxy(phenoxy) phosphoryl]oxy}phosphoryl]thymidine · ligand · 2 copies · chains A
- NAP · Nadp nicotinamide-adenine-dinucleotide phosphate · ligand · chains A
- NA · Sodium ion · metal · chains A
- CL · Chloride ion · ion · chains A
- PO4 · Phosphate ion · ion · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 335 | 0.57 | 0.76 | 43 | NAP, TLO |
| 2 | 108 | 0.51 | 0.82 | 23 | TLO |
| 3 | 53 | 0.33 | 0.77 | 13 | empty |
Compared structures
- 3RCB · Crystal structure of the K102E mutant of KijD10, a 3-ketoreductase from Actinomadura… · the same entry in another collection · chain A against A, TM-score 1.00
- B3TMR8 · AlphaFold monomer V2.0 prediction for dtdp-3,4-didehydro-2,6-dideoxy- alpha-D-glucose… · 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 B3TMR8
- Elsewhere: RCSB PDB 3RCB · PDBe 3RCB · UniProt B3TMR8
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