MolNFT v1 · #90417 · protein
Chromopyrrolic acid-soaked rebc-10X with bound 7-carboxy-K252C
4EIQ · Putative FAD-monooxygenase: “Chromopyrrolic acid-soaked rebc-10X with bound 7-carboxy-K252C”. X-ray diffraction, 1 ligand (KCT), 7 pockets (best druggability 0.84). MolNFT v1 #90417 on GenesisL1: 3D structure, binding sites and…
- PDB
- 4EIQ
- Type
- protein
- Length
- 1,025 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Putative FAD-monooxygenase
- UniProt
- Q8KI25
- Ligands
- KCT
- Pockets
- 7 · best druggability 0.84
Structure
x-ray diffraction · 2 distinct chains · 33% helix, 26% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Putative FAD-monooxygenase | protein | 514 | 32% helix, 27% strand | Q8KI25 |
| B | Putative FAD-monooxygenase | protein | 511 | 33% helix, 25% strand | Q8KI25 |
Ligands and binding sites
- KCT · (5S)-7-oxo-6,7,12,13-tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole-5-carboxylic acid · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 877 | 0.84 | 0.86 | 102 | KCT |
| 2 | 1096 | 0.81 | 0.82 | 121 | KCT |
| 3 | 80 | 0.75 | 0.98 | 23 | empty |
| 4 | 75 | 0.74 | 0.98 | 21 | empty |
| 5 | 445 | 0.66 | 0.79 | 34 | empty |
Interfaces
1 interface between chains.
- A–B · 350 Ų buried · 6 hydrogen bonds · protein-protein
Compared structures
- 4EIQ · Chromopyrrolic acid-soaked RebC-10x with bound 7-carboxy-K252c · the same entry in another collection · 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 Q8KI25
- Elsewhere: RCSB PDB 4EIQ · PDBe 4EIQ · UniProt Q8KI25
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